CID 175173

72797-27-4

Structural Information

Molecular Formula
C12H20O2
SMILES
CCOC(=O)C1=C(CCCC1(C)C)C
InChI
InChI=1S/C12H20O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h5-8H2,1-4H3
InChIKey
HTOAQPONCSAVNJ-UHFFFAOYSA-N
Compound name
ethyl 2,6,6-trimethylcyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

196.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 143.8
[M+Na]+ 219.135548 150.8
[M-H]- 195.139054 147.4
[M+NH4]+ 214.180153 165.7
[M+K]+ 235.109488 149.9
[M+H-H2O]+ 179.143590 139.2
[M+HCOO]- 241.144531 164.2
[M+CH3COO]- 255.160181 186.3
[M+Na-2H]- 217.120996 147.2
[M]+ 196.14578142 144.6
[M]- 196.14687858 144.6
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