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]+ 230.04816 147.4
[M+Na]+ 252.03010 153.5
[M-H]- 228.03360 146.6
[M+NH4]+ 247.07470 163.1
[M+K]+ 268.00404 149.8
[M+H-H2O]+ 212.03814 141.6
[M+HCOO]- 274.03908 161.2
[M+CH3COO]- 288.05473 183.7
[M+Na-2H]- 250.01555 146.9
[M]+ 229.04033 146.5
[M]- 229.04143 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.