CID 138987561

Methyl 1-formylcyclohex-3-ene-1-carboxylate

Structural Information

Molecular Formula
C9H12O3
SMILES
COC(=O)C1(CCC=CC1)C=O
InChI
InChI=1S/C9H12O3/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-3,7H,4-6H2,1H3
InChIKey
LEYRYSALGQSTPY-UHFFFAOYSA-N
Compound name
methyl 1-formylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 134.4
[M+Na]+ 191.067858 141.0
[M-H]- 167.071364 137.8
[M+NH4]+ 186.112463 156.6
[M+K]+ 207.041798 140.7
[M+H-H2O]+ 151.075900 129.6
[M+HCOO]- 213.076841 156.2
[M+CH3COO]- 227.092491 176.0
[M+Na-2H]- 189.053306 140.7
[M]+ 168.07809142 134.0
[M]- 168.07918858 134.0
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.