CID 20056444

Isopropyl 2,4-dimethyl-2e,4e-heptadienoate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC/C=C(\C)/C=C(\C)/C(=O)OC(C)C
InChI
InChI=1S/C12H20O2/c1-6-7-10(4)8-11(5)12(13)14-9(2)3/h7-9H,6H2,1-5H3/b10-7+,11-8+
InChIKey
ODGPAJTXQMSFEA-AMMQDNIMSA-N
Compound name
propan-2-yl (2E,4E)-2,4-dimethylhepta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 148.5
[M+Na]+ 219.13555 153.6
[M-H]- 195.13905 148.4
[M+NH4]+ 214.18015 168.0
[M+K]+ 235.10949 152.8
[M+H-H2O]+ 179.14359 143.6
[M+HCOO]- 241.14453 167.6
[M+CH3COO]- 255.16018 187.9
[M+Na-2H]- 217.12100 147.6
[M]+ 196.14578 150.1
[M]- 196.14688 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.