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

10
Patents

190.09938 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 137.6
[M+Na]+ 213.08860 143.1
[M-H]- 189.09210 144.1
[M+NH4]+ 208.13320 150.7
[M+K]+ 229.06254 144.6
[M+H-H2O]+ 173.09664 126.2
[M+HCOO]- 235.09758 159.1
[M+CH3COO]- 249.11323 186.3
[M+Na-2H]- 211.07405 142.2
[M]+ 190.09883 146.2
[M]- 190.09993 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