CID 5908263

Nsc161618

Structural Information

Molecular Formula
C6H9NO4S
SMILES
C(C(C(=O)O)N)S/C=C/C(=O)O
InChI
InChI=1S/C6H9NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h1-2,4H,3,7H2,(H,8,9)(H,10,11)/b2-1+
InChIKey
RVTMDFDZIJFSEM-OWOJBTEDSA-N
Compound name
2-amino-3-[(E)-2-carboxyethenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.02522 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.03250 140.3
[M+Na]+ 214.01444 145.3
[M-H]- 190.01794 137.0
[M+NH4]+ 209.05904 157.7
[M+K]+ 229.98838 143.0
[M+H-H2O]+ 174.02248 134.9
[M+HCOO]- 236.02342 154.2
[M+CH3COO]- 250.03907 177.5
[M+Na-2H]- 211.99989 138.8
[M]+ 191.02467 139.5
[M]- 191.02577 139.5
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.