PubChemLite - 477775-14-7 (C23H29N3O4S2)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3

InChI

InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)

InChIKey

XTEOJPUYZWEXFI-UHFFFAOYSA-N

Compound name

butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

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]+	476.16722	212.5
[M+Na]+	498.14916	221.5
[M+NH4]+	493.19376	217.0
[M+K]+	514.12310	216.0
[M-H]-	474.15266	214.9
[M+Na-2H]-	496.13461	217.4
[M]+	475.15939	215.2
[M]-	475.16049	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16722

212.5

[M+Na]+

498.14916

221.5

[M+NH4]+

493.19376

217.0

[M+K]+

514.12310

216.0

[M-H]-

474.15266

214.9

[M+Na-2H]-

496.13461

217.4

[M]+

475.15939

215.2

[M]-

475.16049

215.2

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

477775-14-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe