CID 12276383

6-(chloromethyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

Structural Information

Molecular Formula
C4H4ClN3O2
SMILES
C(C1=NNC(=O)NC1=O)Cl
InChI
InChI=1S/C4H4ClN3O2/c5-1-2-3(9)6-4(10)8-7-2/h1H2,(H2,6,8,9,10)
InChIKey
TUUNAVYGKDPMLV-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-2H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.9992 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.00648 125.6
[M+Na]+ 183.98842 137.4
[M-H]- 159.99192 123.2
[M+NH4]+ 179.03302 142.1
[M+K]+ 199.96236 132.4
[M+H-H2O]+ 143.99646 119.5
[M+HCOO]- 205.99740 140.9
[M+CH3COO]- 220.01305 168.0
[M+Na-2H]- 181.97387 133.5
[M]+ 160.99865 125.4
[M]- 160.99975 125.4
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

patents stripe