CID 43183344

2-amino-3-[(quinolin-8-ylmethyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
C1=CC2=C(C(=C1)CSCC(C(=O)O)N)N=CC=C2
InChI
InChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-10-4-1-3-9-5-2-6-15-12(9)10/h1-6,11H,7-8,14H2,(H,16,17)
InChIKey
DFSXQFGNGPYFJZ-UHFFFAOYSA-N
Compound name
2-amino-3-(quinolin-8-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0776 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 156.3
[M+Na]+ 285.06682 167.2
[M+NH4]+ 280.11142 163.9
[M+K]+ 301.04076 159.7
[M-H]- 261.07032 158.0
[M+Na-2H]- 283.05227 161.3
[M]+ 262.07705 158.6
[M]- 262.07815 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.