CID 4621669

6-(acetoxymethyl)-3-methyl-3-cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C11H16O4
SMILES
CC1=CCC(C(C1)C(=O)O)COC(=O)C
InChI
InChI=1S/C11H16O4/c1-7-3-4-9(6-15-8(2)12)10(5-7)11(13)14/h3,9-10H,4-6H2,1-2H3,(H,13,14)
InChIKey
VNASBZVBLIPEBK-UHFFFAOYSA-N
Compound name
6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

212.10486 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.112136 145.7
[M+Na]+ 235.094078 151.7
[M-H]- 211.097584 147.7
[M+NH4]+ 230.138683 163.9
[M+K]+ 251.068018 150.8
[M+H-H2O]+ 195.102120 140.3
[M+HCOO]- 257.103061 164.5
[M+CH3COO]- 271.118711 185.3
[M+Na-2H]- 233.079526 146.8
[M]+ 212.10431142 145.5
[M]- 212.10540858 145.5
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

patents stripe