CID 5468337

Nsc669346

Structural Information

Molecular Formula

C₁₃H₁₆N₄O₂

SMILES

C1CCN=C(NC1)N/N=C/C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C13H16N4O2/c18-12(19)11-6-2-1-5-10(11)9-16-17-13-14-7-3-4-8-15-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)(H2,14,15,17)/b16-9+

InChIKey

CBDYRMUKGOFIEN-CXUHLZMHSA-N

Compound name

2-[(E)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylhydrazinylidene)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.12732 Da
Monoisotopic Mass: 0.9
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]+	261.134596	158.8
[M+Na]+	283.116538	161.7
[M-H]-	259.120044	162.1
[M+NH4]+	278.161143	170.2
[M+K]+	299.090478	163.2
[M+H-H2O]+	243.124580	149.1
[M+HCOO]-	305.125521	177.8
[M+CH3COO]-	319.141171	196.7
[M+Na-2H]-	281.101986	163.7
[M]+	260.12677142	150.8
[M]-	260.12786858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.