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

1
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

patents stripe