CID 112702

63649-50-3

Structural Information

Molecular Formula
C13H22O2
SMILES
CC1=CCC(C(C1)(C)C)C(C)OC(=O)C
InChI
InChI=1S/C13H22O2/c1-9-6-7-12(13(4,5)8-9)10(2)15-11(3)14/h6,10,12H,7-8H2,1-5H3
InChIKey
MLQHMXIHRGYDJM-UHFFFAOYSA-N
Compound name
1-(4,6,6-trimethylcyclohex-3-en-1-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

210.16199 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 148.1
[M+Na]+ 233.151208 154.4
[M-H]- 209.154714 151.6
[M+NH4]+ 228.195813 169.4
[M+K]+ 249.125148 153.8
[M+H-H2O]+ 193.159250 143.5
[M+HCOO]- 255.160191 167.1
[M+CH3COO]- 269.175841 190.2
[M+Na-2H]- 231.136656 149.8
[M]+ 210.16144142 148.6
[M]- 210.16253858 148.6
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