CID 10014039

2-amino-3-[(2,5-dihydroxyphenyl)sulfanyl]propanoate

Structural Information

Molecular Formula
C9H11NO4S
SMILES
C1=CC(=C(C=C1O)SCC(C(=O)O)N)O
InChI
InChI=1S/C9H11NO4S/c10-6(9(13)14)4-15-8-3-5(11)1-2-7(8)12/h1-3,6,11-12H,4,10H2,(H,13,14)
InChIKey
PPIPYRLQCKPBQF-UHFFFAOYSA-N
Compound name
2-amino-3-(2,5-dihydroxyphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

229.04088 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 147.4
[M+Na]+ 252.030098 153.5
[M-H]- 228.033604 146.6
[M+NH4]+ 247.074703 163.1
[M+K]+ 268.004038 149.8
[M+H-H2O]+ 212.038140 141.6
[M+HCOO]- 274.039081 161.2
[M+CH3COO]- 288.054731 183.7
[M+Na-2H]- 250.015546 146.9
[M]+ 229.04033142 146.5
[M]- 229.04142858 146.5
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

No patent data available for this compound.