CID 11126261

4-methylhexa-2,4-dienoic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
C/C=C(\C)/C=C/C(=O)O
InChI
InChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-5H,1-2H3,(H,8,9)/b5-4+,6-3+
InChIKey
QAJOHPAPIABXTF-UTTVJGTNSA-N
Compound name
(2E,4E)-4-methylhexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

126.06808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 126.3
[M+Na]+ 149.05730 133.4
[M-H]- 125.06080 125.4
[M+NH4]+ 144.10190 147.9
[M+K]+ 165.03124 132.0
[M+H-H2O]+ 109.06534 122.4
[M+HCOO]- 171.06628 147.5
[M+CH3COO]- 185.08193 169.0
[M+Na-2H]- 147.04275 130.0
[M]+ 126.06753 125.5
[M]- 126.06863 125.5
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