PubChemLite - 1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-(4-tetrazol-2-yl-phenyl)-imidazolidin-2-one (C22H21F2N9O2)

Structural Information

Molecular Formula

SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5N=CN=N5

InChI

InChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3

InChIKey

LMKAKDXMHXKJEY-UHFFFAOYSA-N

Compound name

1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-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]+	482.18590	204.6
[M+Na]+	504.16784	213.0
[M-H]-	480.17134	208.8
[M+NH4]+	499.21244	204.2
[M+K]+	520.14178	205.3
[M+H-H2O]+	464.17588	190.3
[M+HCOO]-	526.17682	213.0
[M+CH3COO]-	540.19247	210.2
[M+Na-2H]-	502.15329	199.7
[M]+	481.17807	203.7
[M]-	481.17917	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.18590

204.6

[M+Na]+

504.16784

213.0

[M-H]-

480.17134

208.8

[M+NH4]+

499.21244

204.2

[M+K]+

520.14178

205.3

[M+H-H2O]+

464.17588

190.3

[M+HCOO]-

526.17682

213.0

[M+CH3COO]-

540.19247

210.2

[M+Na-2H]-

502.15329

199.7

[M]+

481.17807

203.7

[M]-

481.17917

203.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe