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: 11
Patents: 160.9992 Da
Monoisotopic Mass: 0.4
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]+	162.006476	125.6
[M+Na]+	183.988418	137.4
[M-H]-	159.991924	123.2
[M+NH4]+	179.033023	142.1
[M+K]+	199.962358	132.4
[M+H-H2O]+	143.996460	119.5
[M+HCOO]-	205.997401	140.9
[M+CH3COO]-	220.013051	168.0
[M+Na-2H]-	181.973866	133.5
[M]+	160.99865142	125.4
[M]-	160.99974858	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe