CID 5323604

Malealdehyde

Structural Information

Molecular Formula
C4H4O2
SMILES
C(=C\C=O)\C=O
InChI
InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-
InChIKey
JGEMYUOFGVHXKV-UPHRSURJSA-N
Compound name
(Z)-but-2-enedial
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

76
References

4202
Patents

84.021126 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.028402 110.5
[M+Na]+ 107.010344 119.6
[M-H]- 83.013850 111.4
[M+NH4]+ 102.054949 134.5
[M+K]+ 122.984284 119.2
[M+H-H2O]+ 67.018386 106.8
[M+HCOO]- 129.019327 136.2
[M+CH3COO]- 143.034977 161.6
[M+Na-2H]- 104.995792 119.0
[M]+ 84.02057742 111.9
[M]- 84.02167458 111.9
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