CID 299695

4-(cyclobutylmethyl)benzoic acid

Structural Information

Molecular Formula
C12H14O2
SMILES
C1CC(C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H14O2/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,13,14)
InChIKey
ABJNZQLPTZVNCG-UHFFFAOYSA-N
Compound name
4-(cyclobutylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 139.0
[M+Na]+ 213.08860 143.9
[M-H]- 189.09210 144.0
[M+NH4]+ 208.13320 151.2
[M+K]+ 229.06254 144.5
[M+H-H2O]+ 173.09664 127.7
[M+HCOO]- 235.09758 158.9
[M+CH3COO]- 249.11323 184.4
[M+Na-2H]- 211.07405 142.9
[M]+ 190.09883 145.7
[M]- 190.09993 145.7
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.