PubChemLite - Schembl6810842 (C27H29FN4O3S2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F

InChI

InChI=1S/C27H29FN4O3S2/c1-19(20-9-15-23(16-10-20)37(34,35)32-17-5-2-6-18-32)29-27(36)31-22-13-11-21(12-14-22)30-26(33)24-7-3-4-8-25(24)28/h3-4,7-16,19H,2,5-6,17-18H2,1H3,(H,30,33)(H2,29,31,36)

InChIKey

BLTLVJSXGMUGCH-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[1-(4-piperidin-1-ylsulfonylphenyl)ethylcarbamothioylamino]phenyl]benzamide

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]+	541.17378	219.8
[M+Na]+	563.15572	220.4
[M-H]-	539.15922	226.5
[M+NH4]+	558.20032	221.8
[M+K]+	579.12966	212.5
[M+H-H2O]+	523.16376	208.4
[M+HCOO]-	585.16470	225.2
[M+CH3COO]-	599.18035	249.1
[M+Na-2H]-	561.14117	220.1
[M]+	540.16595	214.8
[M]-	540.16705	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.17378

219.8

[M+Na]+

563.15572

220.4

[M-H]-

539.15922

226.5

[M+NH4]+

558.20032

221.8

[M+K]+

579.12966

212.5

[M+H-H2O]+

523.16376

208.4

[M+HCOO]-

585.16470

225.2

[M+CH3COO]-

599.18035

249.1

[M+Na-2H]-

561.14117

220.1

[M]+

540.16595

214.8

[M]-

540.16705

214.8

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

Schembl6810842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe