CID 105462089

4-(thiolan-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H12O2S
SMILES
C1CC(SC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h3-6,10H,1-2,7H2,(H,12,13)
InChIKey
JNMIBHLOCGIDGU-UHFFFAOYSA-N
Compound name
4-(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]+ 209.06308 144.8
[M+Na]+ 231.04502 155.4
[M+NH4]+ 226.08962 153.9
[M+K]+ 247.01896 149.3
[M-H]- 207.04852 147.9
[M+Na-2H]- 229.03047 150.5
[M]+ 208.05525 147.5
[M]- 208.05635 147.5
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.