CID 1112

Succinic semialdehyde

Structural Information

Molecular Formula
C4H6O3
SMILES
C(CC(=O)O)C=O
InChI
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
InChIKey
UIUJIQZEACWQSV-UHFFFAOYSA-N
Compound name
4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

321
References

14193
Patents

102.03169 Da
Monoisotopic Mass

-0.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.