CID 105462090

3-(thiolan-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H12O2S
SMILES
C1CC(SC1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C11H12O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13)
InChIKey
DKIFBXXFQYMARQ-UHFFFAOYSA-N
Compound name
3-(thiolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.063076 145.2
[M+Na]+ 231.045018 152.0
[M-H]- 207.048524 150.7
[M+NH4]+ 226.089623 165.6
[M+K]+ 247.018958 148.7
[M+H-H2O]+ 191.053060 139.7
[M+HCOO]- 253.054001 161.6
[M+CH3COO]- 267.069651 180.0
[M+Na-2H]- 229.030466 145.1
[M]+ 208.05525142 143.8
[M]- 208.05634858 143.8
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.