CID 93847

57934-97-1

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC1=CCCC(C1C(=O)OCC)(C)C
InChI
InChI=1S/C13H22O2/c1-5-10-8-7-9-13(3,4)11(10)12(14)15-6-2/h8,11H,5-7,9H2,1-4H3
InChIKey
CQHUPYQUERYPML-UHFFFAOYSA-N
Compound name
ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1903
Patents

210.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 148.4
[M+Na]+ 233.15121 155.0
[M-H]- 209.15471 151.9
[M+NH4]+ 228.19581 169.8
[M+K]+ 249.12515 153.9
[M+H-H2O]+ 193.15925 143.6
[M+HCOO]- 255.16019 168.5
[M+CH3COO]- 269.17584 189.3
[M+Na-2H]- 231.13666 151.3
[M]+ 210.16144 149.6
[M]- 210.16254 149.6
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