CID 12248527

1575-59-3

Structural Information

Molecular Formula
C4H4O3
SMILES
C(=C\C(=O)O)\C=O
InChI
InChI=1S/C4H4O3/c5-3-1-2-4(6)7/h1-3H,(H,6,7)/b2-1-
InChIKey
ZOIRMVZWDRLJPI-UPHRSURJSA-N
Compound name
(Z)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

519
Patents

100.016045 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.023321 114.9
[M+Na]+ 123.005263 123.3
[M-H]- 99.008769 114.3
[M+NH4]+ 118.049868 137.4
[M+K]+ 138.979203 122.7
[M+H-H2O]+ 83.013305 111.1
[M+HCOO]- 145.014246 138.2
[M+CH3COO]- 159.029896 161.7
[M+Na-2H]- 120.990711 121.4
[M]+ 100.01549642 115.1
[M]- 100.01659358 115.1
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