CID 16770234

926192-06-5

Structural Information

Molecular Formula
C13H16O3
SMILES
CC1=C(C=C(C=C1)C2(CCC2)C(=O)O)OC
InChI
InChI=1S/C13H16O3/c1-9-4-5-10(8-11(9)16-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKey
SHJPZELYOPLLSZ-UHFFFAOYSA-N
Compound name
1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 147.9
[M+Na]+ 243.099158 154.1
[M-H]- 219.102664 153.5
[M+NH4]+ 238.143763 161.2
[M+K]+ 259.073098 155.2
[M+H-H2O]+ 203.107200 137.7
[M+HCOO]- 265.108141 167.7
[M+CH3COO]- 279.123791 190.0
[M+Na-2H]- 241.084606 151.7
[M]+ 220.10939142 157.2
[M]- 220.11048858 157.2
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.