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]+ 237.094376 153.6
[M+Na]+ 259.076318 160.3
[M-H]- 235.079824 159.0
[M+NH4]+ 254.120923 173.1
[M+K]+ 275.050258 156.5
[M+H-H2O]+ 219.084360 147.9
[M+HCOO]- 281.085301 169.2
[M+CH3COO]- 295.100951 187.1
[M+Na-2H]- 257.061766 151.8
[M]+ 236.08655142 153.2
[M]- 236.08764858 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.