CID 20205938

Penta-3,4-dienoic acid

Structural Information

Molecular Formula
C5H6O2
SMILES
C=C=CCC(=O)O
InChI
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h3H,1,4H2,(H,6,7)
InChIKey
RBKUOYDGUJCKSK-UHFFFAOYSA-N
Compound name
penta-3,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

98.03678 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 116.7
[M+Na]+ 121.02600 124.7
[M-H]- 97.029504 116.0
[M+NH4]+ 116.07060 139.4
[M+K]+ 136.99994 123.4
[M+H-H2O]+ 81.034040 113.0
[M+HCOO]- 143.03498 139.5
[M+CH3COO]- 157.05063 162.7
[M+Na-2H]- 119.01145 122.7
[M]+ 98.036231 115.8
[M]- 98.037329 115.8
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