CID 261524

Sulfonyldiacetic acid

Structural Information

Molecular Formula
C4H6O6S
SMILES
C(C(=O)O)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C4H6O6S/c5-3(6)1-11(9,10)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey
WDYRPTWUNMHTJL-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfonyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

287
Patents

181.98851 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.99579 135.7
[M+Na]+ 204.97773 142.0
[M+NH4]+ 200.02233 139.8
[M+K]+ 220.95167 139.8
[M-H]- 180.98123 130.2
[M+Na-2H]- 202.96318 135.0
[M]+ 181.98796 134.9
[M]- 181.98906 134.9
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