CID 192727

Ns00051108

Structural Information

Molecular Formula
C5H6O2
SMILES
C(C=CC=O)C=O
InChI
InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2
InChIKey
NEOPYIBVKJWHMN-UHFFFAOYSA-N
Compound name
pent-2-enedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

733
Patents

98.03678 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 115.2
[M+Na]+ 121.025998 123.9
[M-H]- 97.029504 115.9
[M+NH4]+ 116.070603 138.7
[M+K]+ 136.999938 123.2
[M+H-H2O]+ 81.034040 111.3
[M+HCOO]- 143.034981 140.5
[M+CH3COO]- 157.050631 164.7
[M+Na-2H]- 119.011446 123.1
[M]+ 98.03623142 116.9
[M]- 98.03732858 116.9
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