CID 139522

6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
COC(=O)C1CC=CCC1C(=O)O
InChI
InChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)
InChIKey
MYYLMIDEMAPSGH-UHFFFAOYSA-N
Compound name
6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

231
Patents

184.07356 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 137.4
[M+Na]+ 207.06278 143.3
[M-H]- 183.06628 139.4
[M+NH4]+ 202.10738 156.4
[M+K]+ 223.03672 142.8
[M+H-H2O]+ 167.07082 132.1
[M+HCOO]- 229.07176 156.9
[M+CH3COO]- 243.08741 178.1
[M+Na-2H]- 205.04823 140.1
[M]+ 184.07301 136.1
[M]- 184.07411 136.1
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