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

169
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

literature stripe

Patent stripe

patents stripe