PubChemLite - 1-[2-[(4-chlorophenyl)-hydroxy-methyl]imidazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C21H18ClF2N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C2=NC=CN2CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)O)Cl

InChI

InChI=1S/C21H18ClF2N5O2/c22-15-3-1-14(2-4-15)19(30)20-26-7-8-28(20)10-21(31,11-29-13-25-12-27-29)17-6-5-16(23)9-18(17)24/h1-9,12-13,19,30-31H,10-11H2

InChIKey

OJOYPELBCNUNKD-UHFFFAOYSA-N

Compound name

1-[2-[(4-chlorophenyl)-hydroxymethyl]imidazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-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]+	446.11898	197.7
[M+Na]+	468.10092	207.2
[M-H]-	444.10442	200.8
[M+NH4]+	463.14552	202.7
[M+K]+	484.07486	198.6
[M+H-H2O]+	428.10896	184.5
[M+HCOO]-	490.10990	206.3
[M+CH3COO]-	504.12555	205.1
[M+Na-2H]-	466.08637	196.6
[M]+	445.11115	199.3
[M]-	445.11225	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.11898

197.7

[M+Na]+

468.10092

207.2

[M-H]-

444.10442

200.8

[M+NH4]+

463.14552

202.7

[M+K]+

484.07486

198.6

[M+H-H2O]+

428.10896

184.5

[M+HCOO]-

490.10990

206.3

[M+CH3COO]-

504.12555

205.1

[M+Na-2H]-

466.08637

196.6

[M]+

445.11115

199.3

[M]-

445.11225

199.3

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

1-[2-[(4-chlorophenyl)-hydroxy-methyl]imidazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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