CID 136117240

4803-00-3

Structural Information

Molecular Formula
C4H5ClN4O
SMILES
C(C1=NC(=NC(=O)N1)N)Cl
InChI
InChI=1S/C4H5ClN4O/c5-1-2-7-3(6)9-4(10)8-2/h1H2,(H3,6,7,8,9,10)
InChIKey
KYRJXVOBCILDCA-UHFFFAOYSA-N
Compound name
4-amino-6-(chloromethyl)-1H-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01518 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.022456 128.1
[M+Na]+ 183.004398 139.2
[M-H]- 159.007904 126.5
[M+NH4]+ 178.049003 144.8
[M+K]+ 198.978338 134.7
[M+H-H2O]+ 143.012440 121.5
[M+HCOO]- 205.013381 144.9
[M+CH3COO]- 219.029031 173.5
[M+Na-2H]- 180.989846 135.8
[M]+ 160.01463142 127.2
[M]- 160.01572858 127.2
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.