CID 6243832

Sodium 3-oxobut-1-en-1-olate

Structural Information

Molecular Formula
C4H6O2
SMILES
CC(=O)/C=C/O
InChI
InChI=1S/C4H6O2/c1-4(6)2-3-5/h2-3,5H,1H3/b3-2+
InChIKey
ZTHWSXBXEILDKD-NSCUHMNNSA-N
Compound name
(E)-4-hydroxybut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

86.03678 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.044056 113.6
[M+Na]+ 109.02600 121.8
[M-H]- 85.029504 113.1
[M+NH4]+ 104.07060 136.9
[M+K]+ 124.99994 121.4
[M+H-H2O]+ 69.034040 110.1
[M+HCOO]- 131.03498 136.5
[M+CH3COO]- 145.05063 160.6
[M+Na-2H]- 107.01145 120.2
[M]+ 86.036231 113.0
[M]- 86.037329 113.0
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