CID 68524240

1,3-cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester

Structural Information

Molecular Formula
C12H18O2
SMILES
CCOC(=O)C1=CC=C(CC1(C)C)C
InChI
InChI=1S/C12H18O2/c1-5-14-11(13)10-7-6-9(2)8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKey
HWYHIAJMCCJYNM-UHFFFAOYSA-N
Compound name
ethyl 4,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

194.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 141.9
[M+Na]+ 217.119898 150.0
[M-H]- 193.123404 146.0
[M+NH4]+ 212.164503 164.1
[M+K]+ 233.093838 148.9
[M+H-H2O]+ 177.127940 137.3
[M+HCOO]- 239.128881 163.8
[M+CH3COO]- 253.144531 185.9
[M+Na-2H]- 215.105346 146.4
[M]+ 194.13013142 144.2
[M]- 194.13122858 144.2
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