CID 90102186

Methyl 2-cyclobutylbenzoate

Structural Information

Molecular Formula
C12H14O2
SMILES
COC(=O)C1=CC=CC=C1C2CCC2
InChI
InChI=1S/C12H14O2/c1-14-12(13)11-8-3-2-7-10(11)9-5-4-6-9/h2-3,7-9H,4-6H2,1H3
InChIKey
HQNPFYICYGCALJ-UHFFFAOYSA-N
Compound name
methyl 2-cyclobutylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

190.09938 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 137.6
[M+Na]+ 213.088598 143.1
[M-H]- 189.092104 144.1
[M+NH4]+ 208.133203 150.7
[M+K]+ 229.062538 144.6
[M+H-H2O]+ 173.096640 126.2
[M+HCOO]- 235.097581 159.1
[M+CH3COO]- 249.113231 186.3
[M+Na-2H]- 211.074046 142.2
[M]+ 190.09883142 146.2
[M]- 190.09992858 146.2
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

patents stripe