PubChemLite - (2r,3r)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitro-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (C20H18F2N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C=C(C=C2)[N+](=O)[O-])[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C20H18F2N6O3/c1-12-16-8-15(28(30)31)4-6-19(16)27(25-12)13(2)20(29,9-26-11-23-10-24-26)17-5-3-14(21)7-18(17)22/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1

InChIKey

JXKGDIMNYDIEFS-ZUOKHONESA-N

Compound name

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

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]+	429.14812	195.8
[M+Na]+	451.13006	204.0
[M-H]-	427.13356	199.0
[M+NH4]+	446.17466	201.8
[M+K]+	467.10400	193.7
[M+H-H2O]+	411.13810	188.2
[M+HCOO]-	473.13904	210.2
[M+CH3COO]-	487.15469	220.0
[M+Na-2H]-	449.11551	199.8
[M]+	428.14029	195.2
[M]-	428.14139	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14812

195.8

[M+Na]+

451.13006

204.0

[M-H]-

427.13356

199.0

[M+NH4]+

446.17466

201.8

[M+K]+

467.10400

193.7

[M+H-H2O]+

411.13810

188.2

[M+HCOO]-

473.13904

210.2

[M+CH3COO]-

487.15469

220.0

[M+Na-2H]-

449.11551

199.8

[M]+

428.14029

195.2

[M]-

428.14139

195.2

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

(2r,3r)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitro-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe