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 181.6
[M+Na]+ 384.04318 191.0
[M-H]- 360.04668 193.6
[M+NH4]+ 379.08778 199.6
[M+K]+ 400.01712 185.8
[M+H-H2O]+ 344.05122 175.2
[M+HCOO]- 406.05216 197.5
[M+CH3COO]- 420.06781 212.6
[M+Na-2H]- 382.02863 181.5
[M]+ 361.05341 187.3
[M]- 361.05451 187.3
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.