PubChemLite - (2r,3r)-3-(5-chloro-3-methyl-indazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (C20H18ClF2N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18ClF2N5O/c1-12-16-7-14(21)3-6-19(16)28(26-12)13(2)20(29,9-27-11-24-10-25-27)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1

InChIKey

ADSOHFZVSOJTBE-ZUOKHONESA-N

Compound name

(2R,3R)-3-(5-chloro-3-methylindazol-1-yl)-2-(2,4-difluorophenyl)-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]+	418.12408	196.8
[M+Na]+	440.10602	208.5
[M-H]-	416.10952	199.0
[M+NH4]+	435.15062	205.3
[M+K]+	456.07996	200.0
[M+H-H2O]+	400.11406	184.4
[M+HCOO]-	462.11500	205.4
[M+CH3COO]-	476.13065	205.2
[M+Na-2H]-	438.09147	195.8
[M]+	417.11625	200.2
[M]-	417.11735	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.12408

196.8

[M+Na]+

440.10602

208.5

[M-H]-

416.10952

199.0

[M+NH4]+

435.15062

205.3

[M+K]+

456.07996

200.0

[M+H-H2O]+

400.11406

184.4

[M+HCOO]-

462.11500

205.4

[M+CH3COO]-

476.13065

205.2

[M+Na-2H]-

438.09147

195.8

[M]+

417.11625

200.2

[M]-

417.11735

200.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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