PubChemLite - Schembl6812815 (C24H25FN4O3S2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C24H25FN4O3S2/c1-16(17-8-14-20(15-9-17)34(31,32)29(2)3)26-24(33)28-19-12-10-18(11-13-19)27-23(30)21-6-4-5-7-22(21)25/h4-16H,1-3H3,(H,27,30)(H2,26,28,33)

InChIKey

KOOVZLLETLDOIE-UHFFFAOYSA-N

Compound name

N-[4-[1-[4-(dimethylsulfamoyl)phenyl]ethylcarbamothioylamino]phenyl]-2-fluorobenzamide

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]+	501.14250	214.5
[M+Na]+	523.12444	216.8
[M-H]-	499.12794	222.0
[M+NH4]+	518.16904	220.2
[M+K]+	539.09838	210.6
[M+H-H2O]+	483.13248	203.2
[M+HCOO]-	545.13342	225.6
[M+CH3COO]-	559.14907	248.7
[M+Na-2H]-	521.10989	215.2
[M]+	500.13467	214.7
[M]-	500.13577	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.14250

214.5

[M+Na]+

523.12444

216.8

[M-H]-

499.12794

222.0

[M+NH4]+

518.16904

220.2

[M+K]+

539.09838

210.6

[M+H-H2O]+

483.13248

203.2

[M+HCOO]-

545.13342

225.6

[M+CH3COO]-

559.14907

248.7

[M+Na-2H]-

521.10989

215.2

[M]+

500.13467

214.7

[M]-

500.13577

214.7

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

Schembl6812815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe