CID 174029

Einecs 264-739-2

Structural Information

Molecular Formula
C4H7NO6S
SMILES
C(C(C(=O)O)S(=O)(=O)O)C(=O)N
InChI
InChI=1S/C4H7NO6S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H2,5,6)(H,7,8)(H,9,10,11)
InChIKey
BCFOOQRXUXKJCL-UHFFFAOYSA-N
Compound name
4-amino-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14475
Patents

196.9994 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.00668 135.7
[M+Na]+ 219.98862 141.6
[M-H]- 195.99212 132.7
[M+NH4]+ 215.03322 152.5
[M+K]+ 235.96256 140.6
[M+H-H2O]+ 179.99666 130.8
[M+HCOO]- 241.99760 149.3
[M+CH3COO]- 256.01325 176.2
[M+Na-2H]- 217.97407 136.5
[M]+ 196.99885 135.8
[M]- 196.99995 135.8
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