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

638
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

literature stripe

Patent stripe

patents stripe