CID 82931047

2-cycloheptyl-2-(4-methoxyphenyl)acetic acid

Structural Information

Molecular Formula
C16H22O3
SMILES
COC1=CC=C(C=C1)C(C2CCCCCC2)C(=O)O
InChI
InChI=1S/C16H22O3/c1-19-14-10-8-13(9-11-14)15(16(17)18)12-6-4-2-3-5-7-12/h8-12,15H,2-7H2,1H3,(H,17,18)
InChIKey
DQXVRUJNOVSSRJ-UHFFFAOYSA-N
Compound name
2-cycloheptyl-2-(4-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 157.8
[M+Na]+ 285.14612 158.9
[M-H]- 261.14962 162.9
[M+NH4]+ 280.19072 172.0
[M+K]+ 301.12006 161.4
[M+H-H2O]+ 245.15416 151.9
[M+HCOO]- 307.15510 174.0
[M+CH3COO]- 321.17075 195.6
[M+Na-2H]- 283.13157 158.2
[M]+ 262.15635 151.3
[M]- 262.15745 151.3
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.