CID 3053068

Brn 0548425

Structural Information

Molecular Formula

C₁₂H₁₂ClN₅O

SMILES

CCC(=O)NNC1=NC(=CN=N1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H12ClN5O/c1-2-11(19)16-18-12-15-10(7-14-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,16,19)(H,15,17,18)

InChIKey

PQZFHDKORYQQSD-UHFFFAOYSA-N

Compound name

N'-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]propanehydrazide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 277.07303 Da
Monoisotopic Mass: 1.8
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]+	278.08031	160.7
[M+Na]+	300.06225	169.0
[M-H]-	276.06575	163.5
[M+NH4]+	295.10685	172.8
[M+K]+	316.03619	163.5
[M+H-H2O]+	260.07029	151.0
[M+HCOO]-	322.07123	178.5
[M+CH3COO]-	336.08688	201.5
[M+Na-2H]-	298.04770	167.9
[M]+	277.07248	162.0
[M]-	277.07358	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe