CID 16206070

Benzeneacetic acid, 2-methyl-5-oxo-1-cyclopenten-1-yl ester

Structural Information

Molecular Formula
C14H14O3
SMILES
CC1=C(C(=O)CC1)OC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14O3/c1-10-7-8-12(15)14(10)17-13(16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKey
NDZKPFBZWOSZAG-UHFFFAOYSA-N
Compound name
(2-methyl-5-oxocyclopenten-1-yl) 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 150.5
[M+Na]+ 253.08352 158.1
[M-H]- 229.08702 157.5
[M+NH4]+ 248.12812 170.2
[M+K]+ 269.05746 155.5
[M+H-H2O]+ 213.09156 144.1
[M+HCOO]- 275.09250 174.3
[M+CH3COO]- 289.10815 189.1
[M+Na-2H]- 251.06897 152.5
[M]+ 230.09375 151.9
[M]- 230.09485 151.9
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.