CID 58460043

1338226-21-3

Structural Information

Molecular Formula

C₄H₆ClN₃O

SMILES

CN1C(=NNC1=O)CCl

InChI

InChI=1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)

InChIKey

FFJXSRWDORQRPQ-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 147.01994 Da
Monoisotopic Mass: 0.0
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]+	148.02722	124.9
[M+Na]+	170.00916	136.7
[M-H]-	146.01266	123.7
[M+NH4]+	165.05376	144.6
[M+K]+	185.98310	133.2
[M+H-H2O]+	130.01720	118.6
[M+HCOO]-	192.01814	142.0
[M+CH3COO]-	206.03379	169.4
[M+Na-2H]-	167.99461	130.6
[M]+	147.01939	126.3
[M]-	147.02049	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe