CID 171902322

Chebi:231918

Structural Information

Molecular Formula
C6H9NO5S
SMILES
C(/C=N/O)S[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C6H9NO5S/c8-5(9)3-4(6(10)11)13-2-1-7-12/h1,4,12H,2-3H2,(H,8,9)(H,10,11)/b7-1+/t4-/m1/s1
InChIKey
QOSDLCYIAHKDCK-DSTAPHBTSA-N
Compound name
(2R)-2-[(2E)-2-hydroxyiminoethyl]sulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.02014 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.02742 142.4
[M+Na]+ 230.00936 147.2
[M-H]- 206.01286 139.6
[M+NH4]+ 225.05396 159.3
[M+K]+ 245.98330 145.8
[M+H-H2O]+ 190.01740 136.8
[M+HCOO]- 252.01834 157.2
[M+CH3COO]- 266.03399 180.3
[M+Na-2H]- 227.99481 142.2
[M]+ 207.01959 144.0
[M]- 207.02069 144.0
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.