CID 43183344

1132673-09-6

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 156.4
[M+Na]+ 285.06682 162.8
[M-H]- 261.07032 157.4
[M+NH4]+ 280.11142 171.9
[M+K]+ 301.04076 158.3
[M+H-H2O]+ 245.07486 149.4
[M+HCOO]- 307.07580 170.5
[M+CH3COO]- 321.09145 195.0
[M+Na-2H]- 283.05227 159.3
[M]+ 262.07705 157.1
[M]- 262.07815 157.1
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.