CID 1097571

N-(2-(4-chloro-phenylsulfanyl)-1-(toluene-4-sulfonyl)-vinyl)-benzamide

Structural Information

Molecular Formula
C22H18ClNO3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(=CSC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18ClNO3S2/c1-16-7-13-20(14-8-16)29(26,27)21(15-28-19-11-9-18(23)10-12-19)24-22(25)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,25)
InChIKey
BMSFQZRYEJLKFE-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.04166 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04894 200.5
[M+Na]+ 466.03088 207.1
[M-H]- 442.03438 209.4
[M+NH4]+ 461.07548 210.4
[M+K]+ 482.00482 198.3
[M+H-H2O]+ 426.03892 192.8
[M+HCOO]- 488.03986 207.4
[M+CH3COO]- 502.05551 224.0
[M+Na-2H]- 464.01633 201.2
[M]+ 443.04111 204.6
[M]- 443.04221 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.