CID 44632817

2-(ethenesulfonyl)acetic acid

Structural Information

Molecular Formula
C4H6O4S
SMILES
C=CS(=O)(=O)CC(=O)O
InChI
InChI=1S/C4H6O4S/c1-2-9(7,8)3-4(5)6/h2H,1,3H2,(H,5,6)
InChIKey
KQHZEKKRIHMIBO-UHFFFAOYSA-N
Compound name
2-ethenylsulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

149.99867 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.00595 125.7
[M+Na]+ 172.98789 134.2
[M-H]- 148.99139 125.2
[M+NH4]+ 168.03249 146.5
[M+K]+ 188.96183 132.5
[M+H-H2O]+ 132.99593 121.8
[M+HCOO]- 194.99687 142.3
[M+CH3COO]- 209.01252 167.9
[M+Na-2H]- 170.97334 129.5
[M]+ 149.99812 128.2
[M]- 149.99922 128.2
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