CID 5233914

Chebi:133067

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)N
InChI
InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)
InChIKey
LLHICPSCVFRWDT-UHFFFAOYSA-N
Compound name
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

126
Patents

270.0674 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 159.1
[M+Na]+ 293.05662 163.9
[M-H]- 269.06012 159.3
[M+NH4]+ 288.10122 173.3
[M+K]+ 309.03056 160.6
[M+H-H2O]+ 253.06466 152.4
[M+HCOO]- 315.06560 173.9
[M+CH3COO]- 329.08125 196.9
[M+Na-2H]- 291.04207 157.5
[M]+ 270.06685 158.6
[M]- 270.06795 158.6
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.