CID 265125

2-(propylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CCCSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H12O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
MNTQKBRBPNZLPM-UHFFFAOYSA-N
Compound name
2-propylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

196.0558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 140.7
[M+Na]+ 219.045018 148.2
[M-H]- 195.048524 143.2
[M+NH4]+ 214.089623 160.1
[M+K]+ 235.018958 145.0
[M+H-H2O]+ 179.053060 135.1
[M+HCOO]- 241.054001 157.7
[M+CH3COO]- 255.069651 180.6
[M+Na-2H]- 217.030466 142.8
[M]+ 196.05525142 143.2
[M]- 196.05634858 143.2
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