CID 517992

3-(2-naphthylthio)propionic acid

Structural Information

Molecular Formula
C13H12O2S
SMILES
C1=CC=C2C=C(C=CC2=C1)SCCC(=O)O
InChI
InChI=1S/C13H12O2S/c14-13(15)7-8-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
InChIKey
XMQJAJQNGNSZFY-UHFFFAOYSA-N
Compound name
3-naphthalen-2-ylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

232.0558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.063076 148.4
[M+Na]+ 255.045018 156.1
[M-H]- 231.048524 151.6
[M+NH4]+ 250.089623 167.2
[M+K]+ 271.018958 151.6
[M+H-H2O]+ 215.053060 142.6
[M+HCOO]- 277.054001 164.5
[M+CH3COO]- 291.069651 187.2
[M+Na-2H]- 253.030466 152.7
[M]+ 232.05525142 150.9
[M]- 232.05634858 150.9
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