CID 155973171

Methyl1-benzyl-3-oxocyclobutane-1-carboxylate

Structural Information

Molecular Formula
C13H14O3
SMILES
COC(=O)C1(CC(=O)C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H14O3/c1-16-12(15)13(8-11(14)9-13)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKey
DYDVRACKMBIKBH-UHFFFAOYSA-N
Compound name
methyl 1-benzyl-3-oxocyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 145.8
[M+Na]+ 241.08352 151.9
[M-H]- 217.08702 152.5
[M+NH4]+ 236.12812 159.6
[M+K]+ 257.05746 153.2
[M+H-H2O]+ 201.09156 135.2
[M+HCOO]- 263.09250 167.4
[M+CH3COO]- 277.10815 189.9
[M+Na-2H]- 239.06897 150.8
[M]+ 218.09375 155.8
[M]- 218.09485 155.8
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.