CID 4961932

2-[(4-methylphenyl)sulfanyl]cyclohex-1-ene-1-carboxylic acid

Structural Information

Molecular Formula
C14H16O2S
SMILES
CC1=CC=C(C=C1)SC2=C(CCCC2)C(=O)O
InChI
InChI=1S/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChIKey
MFHATTUTORSNSJ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfanylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

248.0871 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09438 154.5
[M+Na]+ 271.07632 160.6
[M-H]- 247.07982 159.6
[M+NH4]+ 266.12092 171.5
[M+K]+ 287.05026 156.3
[M+H-H2O]+ 231.08436 148.0
[M+HCOO]- 293.08530 169.1
[M+CH3COO]- 307.10095 190.2
[M+Na-2H]- 269.06177 154.9
[M]+ 248.08655 153.6
[M]- 248.08765 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.