CID 900960

2-[(2-amino-2-oxoethyl)thio]benzoic acid

Structural Information

Molecular Formula
C9H9NO3S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC(=O)N
InChI
InChI=1S/C9H9NO3S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
InChIKey
CTLJJQVIQIPRFS-UHFFFAOYSA-N
Compound name
2-(2-amino-2-oxoethyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

211.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 144.0
[M+Na]+ 234.01954 153.4
[M+NH4]+ 229.06414 150.9
[M+K]+ 249.99348 147.5
[M-H]- 210.02304 144.6
[M+Na-2H]- 232.00499 148.0
[M]+ 211.02977 145.6
[M]- 211.03087 145.6
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

patents stripe