CID 6433447

Acetylacrolein

Structural Information

Molecular Formula
C5H6O2
SMILES
CC(=O)/C=C/C=O
InChI
InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h2-4H,1H3/b3-2+
InChIKey
GBLMMVFQENXAFZ-NSCUHMNNSA-N
Compound name
(E)-4-oxopent-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

56
Patents

98.03678 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 115.5
[M+Na]+ 121.02600 123.9
[M-H]- 97.029504 116.3
[M+NH4]+ 116.07060 138.9
[M+K]+ 136.99994 123.7
[M+H-H2O]+ 81.034040 111.6
[M+HCOO]- 143.03498 139.8
[M+CH3COO]- 157.05063 165.5
[M+Na-2H]- 119.01145 122.2
[M]+ 98.036231 116.6
[M]- 98.037329 116.6
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