CID 155973171

2648940-92-3

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]+ 219.101576 145.8
[M+Na]+ 241.083518 151.9
[M-H]- 217.087024 152.5
[M+NH4]+ 236.128123 159.6
[M+K]+ 257.057458 153.2
[M+H-H2O]+ 201.091560 135.2
[M+HCOO]- 263.092501 167.4
[M+CH3COO]- 277.108151 189.9
[M+Na-2H]- 239.068966 150.8
[M]+ 218.09375142 155.8
[M]- 218.09484858 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.