CID 52940161

Benzyl-6-hydroxy-2-cyclohexene-on-oyl

Structural Information

Molecular Formula
C14H14O4
SMILES
C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2
InChIKey
ILTCAPLRBIEGDX-UHFFFAOYSA-N
Compound name
benzyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

246.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 154.3
[M+Na]+ 269.07842 160.4
[M-H]- 245.08192 159.4
[M+NH4]+ 264.12302 172.3
[M+K]+ 285.05236 158.0
[M+H-H2O]+ 229.08646 147.7
[M+HCOO]- 291.08740 174.6
[M+CH3COO]- 305.10305 187.6
[M+Na-2H]- 267.06387 159.2
[M]+ 246.08865 153.0
[M]- 246.08975 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.