CID 198423

2-oxotrimethylenediammonium dichloride

Structural Information

Molecular Formula
C3H8N2O
SMILES
C(C(=O)CN)N
InChI
InChI=1S/C3H8N2O/c4-1-3(6)2-5/h1-2,4-5H2
InChIKey
RSBQFKJVGZVGFM-UHFFFAOYSA-N
Compound name
1,3-diaminopropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

689
Patents

88.06366 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.070936 116.0
[M+Na]+ 111.05288 122.7
[M-H]- 87.056384 115.6
[M+NH4]+ 106.09748 138.5
[M+K]+ 127.02682 122.8
[M+H-H2O]+ 71.060920 111.2
[M+HCOO]- 133.06186 140.9
[M+CH3COO]- 147.07751 168.2
[M+Na-2H]- 109.03833 121.5
[M]+ 88.063111 112.4
[M]- 88.064209 112.4
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.