CID 2729778

301676-12-0

Structural Information

Molecular Formula
C18H16ClNO3S
SMILES
CC1=CC=C(C=C1)N(C2CS(=O)(=O)C=C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClNO3S/c1-13-2-8-16(9-3-13)20(17-10-11-24(22,23)12-17)18(21)14-4-6-15(19)7-5-14/h2-11,17H,12H2,1H3
InChIKey
PMHHBYLXICDSOR-UHFFFAOYSA-N
Compound name
4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.05396 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06124 179.5
[M+Na]+ 384.04318 193.2
[M+NH4]+ 379.08778 189.3
[M+K]+ 400.01712 183.6
[M-H]- 360.04668 185.5
[M+Na-2H]- 382.02863 190.0
[M]+ 361.05341 184.1
[M]- 361.05451 184.1
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

No patent data available for this compound.