PubChemLite - 2-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-4-(4-tetrazol-2-yl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one (C21H18F2N10O2)

Structural Information

Molecular Formula

SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)N5N=CN=N5

InChI

InChI=1S/C21H18F2N10O2/c1-14(21(35,9-30-12-24-10-26-30)18-7-2-15(22)8-19(18)23)32-20(34)31(13-28-32)16-3-5-17(6-4-16)33-27-11-25-29-33/h2-8,10-14,35H,9H2,1H3

InChIKey

PNNLPLZXSHDMPQ-UHFFFAOYSA-N

Compound name

2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(tetrazol-2-yl)phenyl]-1,2,4-triazol-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	481.16551	201.7
[M+Na]+	503.14745	212.3
[M-H]-	479.15095	205.9
[M+NH4]+	498.19205	200.3
[M+K]+	519.12139	203.9
[M+H-H2O]+	463.15549	187.7
[M+HCOO]-	525.15643	211.5
[M+CH3COO]-	539.17208	208.0
[M+Na-2H]-	501.13290	199.1
[M]+	480.15768	203.4
[M]-	480.15878	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.16551

201.7

[M+Na]+

503.14745

212.3

[M-H]-

479.15095

205.9

[M+NH4]+

498.19205

200.3

[M+K]+

519.12139

203.9

[M+H-H2O]+

463.15549

187.7

[M+HCOO]-

525.15643

211.5

[M+CH3COO]-

539.17208

208.0

[M+Na-2H]-

501.13290

199.1

[M]+

480.15768

203.4

[M]-

480.15878

203.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-4-(4-tetrazol-2-yl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe