CID 161818

34432-89-8

Structural Information

Molecular Formula
C20H22ClN6
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C3C(=CC(=C2)Cl)N(C=[N+]3C)C
InChI
InChI=1S/C20H22ClN6/c1-4-27(11-5-10-22)17-8-6-16(7-9-17)23-24-18-12-15(21)13-19-20(18)26(3)14-25(19)2/h6-9,12-14H,4-5,11H2,1-3H3/q+1
InChIKey
WAEKPQDTEDJTKC-UHFFFAOYSA-N
Compound name
3-[4-[(6-chloro-1,3-dimethylbenzimidazol-3-ium-4-yl)diazenyl]-N-ethylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

381.15945 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16673 198.6
[M+Na]+ 404.14867 209.4
[M-H]- 380.15217 204.9
[M+NH4]+ 399.19327 210.3
[M+K]+ 420.12261 197.1
[M+H-H2O]+ 364.15671 183.4
[M+HCOO]- 426.15765 216.9
[M+CH3COO]- 440.17330 234.9
[M+Na-2H]- 402.13412 202.6
[M]+ 381.15890 199.5
[M]- 381.16000 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.