CID 276459

29247-71-0

Structural Information

Molecular Formula
C17H16ClNO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=C)Cl)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H16ClNO4S/c1-12-7-9-14(10-8-12)24(22,23)19(11-13(2)18)16-6-4-3-5-15(16)17(20)21/h3-10H,2,11H2,1H3,(H,20,21)
InChIKey
KQTCMVGXIBTFSI-UHFFFAOYSA-N
Compound name
2-[2-chloroprop-2-enyl-(4-methylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.04886 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05614 178.9
[M+Na]+ 388.03808 185.9
[M-H]- 364.04158 185.9
[M+NH4]+ 383.08268 192.0
[M+K]+ 404.01202 180.8
[M+H-H2O]+ 348.04612 172.5
[M+HCOO]- 410.04706 190.7
[M+CH3COO]- 424.06271 213.6
[M+Na-2H]- 386.02353 179.6
[M]+ 365.04831 184.3
[M]- 365.04941 184.3
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.