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]+ 221.11722 147.9
[M+Na]+ 243.09916 154.1
[M-H]- 219.10266 153.5
[M+NH4]+ 238.14376 161.2
[M+K]+ 259.07310 155.2
[M+H-H2O]+ 203.10720 137.7
[M+HCOO]- 265.10814 167.7
[M+CH3COO]- 279.12379 190.0
[M+Na-2H]- 241.08461 151.7
[M]+ 220.10939 157.2
[M]- 220.11049 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.