CID 389501

Nsc685787

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃O

SMILES

C1=CC=C(C=C1)CC2=NNC(=O)N2CCCl

InChI

InChI=1S/C11H12ClN3O/c12-6-7-15-10(13-14-11(15)16)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,16)

InChIKey

OETCLSACWWAXQJ-UHFFFAOYSA-N

Compound name

3-benzyl-4-(2-chloroethyl)-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.0669 Da
Monoisotopic Mass: 1.6
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]+	238.07418	150.3
[M+Na]+	260.05612	160.4
[M-H]-	236.05962	151.7
[M+NH4]+	255.10072	165.9
[M+K]+	276.03006	154.3
[M+H-H2O]+	220.06416	141.7
[M+HCOO]-	282.06510	166.4
[M+CH3COO]-	296.08075	162.2
[M+Na-2H]-	258.04157	154.6
[M]+	237.06635	151.9
[M]-	237.06745	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.