CID 61344748

1-[(4-methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H16O2S
SMILES
CC1=CC=C(C=C1)SC2(CCCC2)C(=O)O
InChI
InChI=1S/C13H16O2S/c1-10-4-6-11(7-5-10)16-13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKey
KSYOENLPZJEDKZ-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.0871 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09438 153.7
[M+Na]+ 259.07632 160.4
[M-H]- 235.07982 159.1
[M+NH4]+ 254.12092 174.9
[M+K]+ 275.05026 156.9
[M+H-H2O]+ 219.08436 148.6
[M+HCOO]- 281.08530 169.4
[M+CH3COO]- 295.10095 185.5
[M+Na-2H]- 257.06177 154.0
[M]+ 236.08655 153.4
[M]- 236.08765 153.4
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.