CID 10923454

Methyl (3e)-hexa-3,5-dienoate

Structural Information

Molecular Formula
C7H10O2
SMILES
COC(=O)C/C=C/C=C
InChI
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-5H,1,6H2,2H3/b5-4+
InChIKey
FFACAHMRMSJQDK-SNAWJCMRSA-N
Compound name
methyl (3E)-hexa-3,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

126.06808 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 125.1
[M+Na]+ 149.05730 132.8
[M-H]- 125.06080 125.5
[M+NH4]+ 144.10190 147.5
[M+K]+ 165.03124 132.0
[M+H-H2O]+ 109.06534 120.9
[M+HCOO]- 171.06628 148.8
[M+CH3COO]- 185.08193 170.9
[M+Na-2H]- 147.04275 130.7
[M]+ 126.06753 126.8
[M]- 126.06863 126.8
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