CID 5368972

2,4-hexadienoic acid, 1-methylethyl ester

Structural Information

Molecular Formula
C9H14O2
SMILES
C/C=C/C=C/C(=O)OC(C)C
InChI
InChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+
InChIKey
PERLTXCUPZSJTA-YTXTXJHMSA-N
Compound name
propan-2-yl (2E,4E)-hexa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

542
Patents

154.09938 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 134.8
[M+Na]+ 177.08860 141.6
[M-H]- 153.09210 135.0
[M+NH4]+ 172.13320 156.1
[M+K]+ 193.06254 140.7
[M+H-H2O]+ 137.09664 130.3
[M+HCOO]- 199.09758 156.9
[M+CH3COO]- 213.11323 177.1
[M+Na-2H]- 175.07405 138.0
[M]+ 154.09883 136.6
[M]- 154.09993 136.6
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