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]+ 161.02246 128.1
[M+Na]+ 183.00440 139.2
[M-H]- 159.00790 126.5
[M+NH4]+ 178.04900 144.8
[M+K]+ 198.97834 134.7
[M+H-H2O]+ 143.01244 121.5
[M+HCOO]- 205.01338 144.9
[M+CH3COO]- 219.02903 173.5
[M+Na-2H]- 180.98985 135.8
[M]+ 160.01463 127.2
[M]- 160.01573 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.