CID 54412803

4-methylpenta-2,4-dienoic acid

Structural Information

Molecular Formula
C6H8O2
SMILES
CC(=C)C=CC(=O)O
InChI
InChI=1S/C6H8O2/c1-5(2)3-4-6(7)8/h3-4H,1H2,2H3,(H,7,8)
InChIKey
VVHRGZKMNAOETC-UHFFFAOYSA-N
Compound name
4-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

112.05243 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 121.5
[M+Na]+ 135.04165 128.8
[M-H]- 111.04515 120.7
[M+NH4]+ 130.08625 143.5
[M+K]+ 151.01559 127.7
[M+H-H2O]+ 95.049690 117.6
[M+HCOO]- 157.05063 142.9
[M+CH3COO]- 171.06628 166.6
[M+Na-2H]- 133.02710 125.7
[M]+ 112.05188 120.3
[M]- 112.05298 120.3
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