CID 21149571

78520-83-9

Structural Information

Molecular Formula

C₁₉H₁₇Cl₂N₅S

SMILES

CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C(=C(C=C3)Cl)Cl)C

InChI

InChI=1S/C19H17Cl2N5S/c1-3-26(10-4-9-22)13-5-7-15(12(2)11-13)24-25-19-23-16-8-6-14(20)17(21)18(16)27-19/h5-8,11H,3-4,10H2,1-2H3

InChIKey

CMEXZDOMJFDAOA-UHFFFAOYSA-N

Compound name

3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 417.05817 Da
Monoisotopic Mass: 6.3
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]+	418.065446	207.4
[M+Na]+	440.047388	220.6
[M-H]-	416.050894	215.5
[M+NH4]+	435.091993	221.1
[M+K]+	456.021328	212.1
[M+H-H2O]+	400.055430	192.7
[M+HCOO]-	462.056371	218.6
[M+CH3COO]-	476.072021	216.4
[M+Na-2H]-	438.032836	207.0
[M]+	417.05762142	212.5
[M]-	417.05871858	212.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.