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]+ 263.164176 157.8
[M+Na]+ 285.146118 158.9
[M-H]- 261.149624 162.9
[M+NH4]+ 280.190723 172.0
[M+K]+ 301.120058 161.4
[M+H-H2O]+ 245.154160 151.9
[M+HCOO]- 307.155101 174.0
[M+CH3COO]- 321.170751 195.6
[M+Na-2H]- 283.131566 158.2
[M]+ 262.15635142 151.3
[M]- 262.15744858 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.