CID 260563

6-bromo-2,4-dimethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

CN1C(=O)C(=NN(C1=O)C)Br

InChI

InChI=1S/C5H6BrN3O2/c1-8-4(10)3(6)7-9(2)5(8)11/h1-2H3

InChIKey

NOBKVAHZFMBMDU-UHFFFAOYSA-N

Compound name

6-bromo-2,4-dimethyl-1,2,4-triazine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 218.96434 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.97162	127.5
[M+Na]+	241.95356	143.7
[M-H]-	217.95706	131.5
[M+NH4]+	236.99816	146.8
[M+K]+	257.92750	133.0
[M+H-H2O]+	201.96160	127.0
[M+HCOO]-	263.96254	148.0
[M+CH3COO]-	277.97819	185.1
[M+Na-2H]-	239.93901	136.5
[M]+	218.96379	149.0
[M]-	218.96489	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe