CID 409312

3-aminopentane-2,4-dione hydrochloride

Structural Information

Molecular Formula
C5H9NO2
SMILES
CC(=O)C(C(=O)C)N
InChI
InChI=1S/C5H9NO2/c1-3(7)5(6)4(2)8/h5H,6H2,1-2H3
InChIKey
ZXZGYOVCGCPMMH-UHFFFAOYSA-N
Compound name
3-aminopentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

115.06333 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.070606 122.9
[M+Na]+ 138.052548 129.6
[M-H]- 114.056054 123.0
[M+NH4]+ 133.097153 144.8
[M+K]+ 154.026488 130.3
[M+H-H2O]+ 98.060590 118.3
[M+HCOO]- 160.061531 145.3
[M+CH3COO]- 174.077181 173.0
[M+Na-2H]- 136.037996 125.8
[M]+ 115.06278142 121.4
[M]- 115.06387858 121.4
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