CID 277921

4-cyclobutylbenzoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
C1CC(C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12O2/c12-11(13)10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3H2,(H,12,13)
InChIKey
PPXSFFCOYUIJKD-UHFFFAOYSA-N
Compound name
4-cyclobutylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

176.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 134.2
[M+Na]+ 199.072938 139.6
[M-H]- 175.076444 139.4
[M+NH4]+ 194.117543 147.0
[M+K]+ 215.046878 140.4
[M+H-H2O]+ 159.080980 123.2
[M+HCOO]- 221.081921 154.5
[M+CH3COO]- 235.097571 181.5
[M+Na-2H]- 197.058386 138.7
[M]+ 176.08317142 140.7
[M]- 176.08426858 140.7
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

patents stripe