CID 5043437

23115-91-5

Structural Information

Molecular Formula
C14H22O3
SMILES
CCOC1=CC(=C(C(C1)(C)C)C(=O)OCC)C
InChI
InChI=1S/C14H22O3/c1-6-16-11-8-10(3)12(13(15)17-7-2)14(4,5)9-11/h8H,6-7,9H2,1-5H3
InChIKey
HWBQOZZGCULHHI-UHFFFAOYSA-N
Compound name
ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.15689 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 153.0
[M+Na]+ 261.14611 161.0
[M-H]- 237.14961 157.0
[M+NH4]+ 256.19071 173.6
[M+K]+ 277.12005 160.1
[M+H-H2O]+ 221.15415 148.1
[M+HCOO]- 283.15509 174.4
[M+CH3COO]- 297.17074 195.2
[M+Na-2H]- 259.13156 155.9
[M]+ 238.15634 157.9
[M]- 238.15744 157.9
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

No patent data available for this compound.