PubChemLite - Ilaprazole (C19H18N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC

InChI

InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)

InChIKey

HRRXCXABAPSOCP-UHFFFAOYSA-N

Compound name

2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

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]+	367.12233	184.9
[M+Na]+	389.10427	196.6
[M-H]-	365.10777	191.5
[M+NH4]+	384.14887	197.0
[M+K]+	405.07821	189.9
[M+H-H2O]+	349.11231	176.5
[M+HCOO]-	411.11325	200.1
[M+CH3COO]-	425.12890	195.6
[M+Na-2H]-	387.08972	183.7
[M]+	366.11450	191.1
[M]-	366.11560	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.12233

184.9

[M+Na]+

389.10427

196.6

[M-H]-

365.10777

191.5

[M+NH4]+

384.14887

197.0

[M+K]+

405.07821

189.9

[M+H-H2O]+

349.11231

176.5

[M+HCOO]-

411.11325

200.1

[M+CH3COO]-

425.12890

195.6

[M+Na-2H]-

387.08972

183.7

[M]+

366.11450

191.1

[M]-

366.11560

191.1

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

Ilaprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe