CID 199032

3645-89-4

Structural Information

Molecular Formula
C14H16O3
SMILES
C1CCC(C(=O)C1)(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H16O3/c15-12-8-4-5-9-14(12,10-13(16)17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17)
InChIKey
VIKJTJUHWIWYNO-UHFFFAOYSA-N
Compound name
2-(2-oxo-1-phenylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

232.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.117216 152.5
[M+Na]+ 255.099158 157.7
[M-H]- 231.102664 157.2
[M+NH4]+ 250.143763 171.0
[M+K]+ 271.073098 154.8
[M+H-H2O]+ 215.107200 146.1
[M+HCOO]- 277.108141 171.1
[M+CH3COO]- 291.123791 186.5
[M+Na-2H]- 253.084606 156.3
[M]+ 232.10939142 148.4
[M]- 232.11048858 148.4
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

patents stripe