CID 10845359

4-cyclobutyl-2-methylbenzoic acid

Structural Information

Molecular Formula
C12H14O2
SMILES
CC1=C(C=CC(=C1)C2CCC2)C(=O)O
InChI
InChI=1S/C12H14O2/c1-8-7-10(9-3-2-4-9)5-6-11(8)12(13)14/h5-7,9H,2-4H2,1H3,(H,13,14)
InChIKey
OZTKGXWZGWOQMP-UHFFFAOYSA-N
Compound name
4-cyclobutyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

190.09938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 138.9
[M+Na]+ 213.08860 144.8
[M-H]- 189.09210 144.3
[M+NH4]+ 208.13320 151.5
[M+K]+ 229.06254 145.4
[M+H-H2O]+ 173.09664 127.9
[M+HCOO]- 235.09758 158.9
[M+CH3COO]- 249.11323 185.5
[M+Na-2H]- 211.07405 142.2
[M]+ 190.09883 146.1
[M]- 190.09993 146.1
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