PubChemLite - Schembl6161887 (C31H26Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)NC(=O)OC2=CC=CC3=CC=CC=C32)CC4=CC=NC=C4)SC5=CC(=CC(=C5)Cl)Cl

InChI

InChI=1S/C31H26Cl2N4O4S/c1-19(2)28-29(42-24-15-22(32)14-23(33)16-24)37(17-20-10-12-34-13-11-20)27(35-28)18-40-30(38)36-31(39)41-26-9-5-7-21-6-3-4-8-25(21)26/h3-16,19H,17-18H2,1-2H3,(H,36,38,39)

InChIKey

QTRXVRVAOHOVKN-UHFFFAOYSA-N

Compound name

naphthalen-1-yl N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonyl]carbamate

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]+	621.11244	240.7
[M+Na]+	643.09438	248.5
[M-H]-	619.09788	250.5
[M+NH4]+	638.13898	242.8
[M+K]+	659.06832	241.2
[M+H-H2O]+	603.10242	229.6
[M+HCOO]-	665.10336	244.6
[M+CH3COO]-	679.11901	246.3
[M+Na-2H]-	641.07983	237.7
[M]+	620.10461	252.5
[M]-	620.10571	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.11244

240.7

[M+Na]+

643.09438

248.5

[M-H]-

619.09788

250.5

[M+NH4]+

638.13898

242.8

[M+K]+

659.06832

241.2

[M+H-H2O]+

603.10242

229.6

[M+HCOO]-

665.10336

244.6

[M+CH3COO]-

679.11901

246.3

[M+Na-2H]-

641.07983

237.7

[M]+

620.10461

252.5

[M]-

620.10571

252.5

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

Schembl6161887

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe