CID 6989248

(2e)-3-(benzenesulfonyl)prop-2-enoic acid

Structural Information

Molecular Formula
C9H8O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)/C=C/C(=O)O
InChI
InChI=1S/C9H8O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
InChIKey
BJFWNTBQQWFCIK-VOTSOKGWSA-N
Compound name
(E)-3-(benzenesulfonyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

212.01433 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02161 142.3
[M+Na]+ 235.00355 150.3
[M-H]- 211.00705 144.8
[M+NH4]+ 230.04815 160.4
[M+K]+ 250.97749 146.9
[M+H-H2O]+ 195.01159 136.9
[M+HCOO]- 257.01253 159.1
[M+CH3COO]- 271.02818 177.7
[M+Na-2H]- 232.98900 146.4
[M]+ 212.01378 144.2
[M]- 212.01488 144.2
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