CID 114614

Ethyl 3,7-dimethylocta-2,6-dienoate

Structural Information

Molecular Formula
C12H20O2
SMILES
CCOC(=O)C=C(C)CCC=C(C)C
InChI
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3
InChIKey
ZPKNTCZTABQJPS-UHFFFAOYSA-N
Compound name
ethyl 3,7-dimethylocta-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

293
Patents

196.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 148.8
[M+Na]+ 219.13555 154.2
[M-H]- 195.13905 148.6
[M+NH4]+ 214.18015 168.4
[M+K]+ 235.10949 152.9
[M+H-H2O]+ 179.14359 143.8
[M+HCOO]- 241.14453 168.9
[M+CH3COO]- 255.16018 187.0
[M+Na-2H]- 217.12100 149.2
[M]+ 196.14578 151.1
[M]- 196.14688 151.1
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