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 145.2
[M+Na]+ 231.04502 152.0
[M-H]- 207.04852 150.7
[M+NH4]+ 226.08962 165.6
[M+K]+ 247.01896 148.7
[M+H-H2O]+ 191.05306 139.7
[M+HCOO]- 253.05400 161.6
[M+CH3COO]- 267.06965 180.0
[M+Na-2H]- 229.03047 145.1
[M]+ 208.05525 143.8
[M]- 208.05635 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.