CID 5357669

Simtrazene

Structural Information

Molecular Formula

C₁₄H₁₆N₄

SMILES

CN(C1=CC=CC=C1)/N=N/N(C)C2=CC=CC=C2

InChI

InChI=1S/C14H16N4/c1-17(13-9-5-3-6-10-13)15-16-18(2)14-11-7-4-8-12-14/h3-12H,1-2H3/b16-15+

InChIKey

WRINSSLBPNLASA-FOCLMDBBSA-N

Compound name

N-methyl-N-[(E)-(N-methylanilino)diazenyl]aniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 12349
Patents: 240.1375 Da
Monoisotopic Mass: 4.6
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]+	241.144776	154.1
[M+Na]+	263.126718	158.7
[M-H]-	239.130224	165.8
[M+NH4]+	258.171323	172.4
[M+K]+	279.100658	158.7
[M+H-H2O]+	223.134760	144.2
[M+HCOO]-	285.135701	186.6
[M+CH3COO]-	299.151351	212.3
[M+Na-2H]-	261.112166	163.1
[M]+	240.13695142	155.8
[M]-	240.13804858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe