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

1
Patents

212.10486 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.11214 145.7
[M+Na]+ 235.09408 151.7
[M-H]- 211.09758 147.7
[M+NH4]+ 230.13868 163.9
[M+K]+ 251.06802 150.8
[M+H-H2O]+ 195.10212 140.3
[M+HCOO]- 257.10306 164.5
[M+CH3COO]- 271.11871 185.3
[M+Na-2H]- 233.07953 146.8
[M]+ 212.10431 145.5
[M]- 212.10541 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