CID 172407862

Chebi:232023

Structural Information

Molecular Formula
C5H7NO5S
SMILES
C([C@H](C(=O)O)S/C=N/O)C(=O)O
InChI
InChI=1S/C5H7NO5S/c7-4(8)1-3(5(9)10)12-2-6-11/h2-3,11H,1H2,(H,7,8)(H,9,10)/b6-2+/t3-/m1/s1
InChIKey
OBJXPUKPPBRLDG-STCDTUNCSA-N
Compound name
(2R)-2-[(E)-hydroxyiminomethyl]sulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.00449 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01177 138.0
[M+Na]+ 215.99371 143.2
[M-H]- 191.99721 135.4
[M+NH4]+ 211.03831 155.4
[M+K]+ 231.96765 142.0
[M+H-H2O]+ 176.00175 132.5
[M+HCOO]- 238.00269 153.1
[M+CH3COO]- 252.01834 177.3
[M+Na-2H]- 213.97916 138.2
[M]+ 193.00394 139.3
[M]- 193.00504 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.