CID 4787937

852918-02-6

Structural Information

Molecular Formula
C21H17ClFN3O4S
SMILES
C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
InChIKey
FYIBXBFDXNPBSF-UHFFFAOYSA-N
Compound name
N-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

44
Patents

461.06122 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06850 202.8
[M+Na]+ 484.05044 208.7
[M-H]- 460.05394 211.1
[M+NH4]+ 479.09504 211.0
[M+K]+ 500.02438 202.0
[M+H-H2O]+ 444.05848 193.2
[M+HCOO]- 506.05942 216.4
[M+CH3COO]- 520.07507 233.1
[M+Na-2H]- 482.03589 205.5
[M]+ 461.06067 205.4
[M]- 461.06177 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe