CID 581049

3-oxo-cyclohex-1-enecarboxylic acid methyl ester

Structural Information

Molecular Formula
C8H10O3
SMILES
COC(=O)C1=CC(=O)CCC1
InChI
InChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h5H,2-4H2,1H3
InChIKey
ZAFRZAWONSENGC-UHFFFAOYSA-N
Compound name
methyl 3-oxocyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

154.06299 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.07027 129.1
[M+Na]+ 177.05221 136.1
[M-H]- 153.05571 132.7
[M+NH4]+ 172.09681 150.1
[M+K]+ 193.02615 135.8
[M+H-H2O]+ 137.06025 123.9
[M+HCOO]- 199.06119 151.2
[M+CH3COO]- 213.07684 174.6
[M+Na-2H]- 175.03766 134.1
[M]+ 154.06244 128.4
[M]- 154.06354 128.4
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

patents stripe