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

19
Patents

190.09938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 138.9
[M+Na]+ 213.088598 144.8
[M-H]- 189.092104 144.3
[M+NH4]+ 208.133203 151.5
[M+K]+ 229.062538 145.4
[M+H-H2O]+ 173.096640 127.9
[M+HCOO]- 235.097581 158.9
[M+CH3COO]- 249.113231 185.5
[M+Na-2H]- 211.074046 142.2
[M]+ 190.09883142 146.1
[M]- 190.09992858 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