CID 5468720

Nsc675220

Structural Information

Molecular Formula

C₁₀H₁₀N₄O

SMILES

CC1=NNC(=O)N1/N=C/C2=CC=CC=C2

InChI

InChI=1S/C10H10N4O/c1-8-12-13-10(15)14(8)11-7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)/b11-7+

InChIKey

JIBFXUZSLIJYJY-YRNVUSSQSA-N

Compound name

4-[(E)-benzylideneamino]-3-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.08546 Da
Monoisotopic Mass: 1.0
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]+	203.092736	142.1
[M+Na]+	225.074678	152.0
[M-H]-	201.078184	145.6
[M+NH4]+	220.119283	158.8
[M+K]+	241.048618	148.0
[M+H-H2O]+	185.082720	133.1
[M+HCOO]-	247.083661	166.3
[M+CH3COO]-	261.099311	185.0
[M+Na-2H]-	223.060126	148.7
[M]+	202.08491142	142.1
[M]-	202.08600858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe