CID 193090

4-hydroxy-2-oxobutanal

Structural Information

Molecular Formula
C4H6O3
SMILES
C(CO)C(=O)C=O
InChI
InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h3,5H,1-2H2
InChIKey
CUSSNCHZLYDUPJ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-oxobutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

62
Patents

102.03169 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.03897 116.3
[M+Na]+ 125.02091 124.3
[M-H]- 101.02441 115.6
[M+NH4]+ 120.06551 138.7
[M+K]+ 140.99485 124.3
[M+H-H2O]+ 85.028950 112.4
[M+HCOO]- 147.02989 139.4
[M+CH3COO]- 161.04554 163.3
[M+Na-2H]- 123.00636 122.8
[M]+ 102.03114 117.3
[M]- 102.03224 117.3
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