CID 63114480

2-(cyclopentylsulfanyl)-5-methylbenzoic acid

Structural Information

Molecular Formula
C13H16O2S
SMILES
CC1=CC(=C(C=C1)SC2CCCC2)C(=O)O
InChI
InChI=1S/C13H16O2S/c1-9-6-7-12(11(8-9)13(14)15)16-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
InChIKey
XKYZIRKTTULULG-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.0871 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09438 153.6
[M+Na]+ 259.07632 160.3
[M-H]- 235.07982 159.0
[M+NH4]+ 254.12092 173.1
[M+K]+ 275.05026 156.5
[M+H-H2O]+ 219.08436 147.9
[M+HCOO]- 281.08530 169.2
[M+CH3COO]- 295.10095 187.1
[M+Na-2H]- 257.06177 151.8
[M]+ 236.08655 153.2
[M]- 236.08765 153.2
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.