CID 59543

3959-23-7

Structural Information

Molecular Formula
C8H8O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey
YTEFAALYDTWTLB-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

781
Patents

200.01433 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 138.5
[M+Na]+ 223.00355 146.6
[M-H]- 199.00705 141.2
[M+NH4]+ 218.04815 157.2
[M+K]+ 238.97749 144.0
[M+H-H2O]+ 183.01159 133.3
[M+HCOO]- 245.01253 155.5
[M+CH3COO]- 259.02818 176.3
[M+Na-2H]- 220.98900 143.2
[M]+ 200.01378 140.9
[M]- 200.01488 140.9
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