CID 57354163

64086-81-3

Structural Information

Molecular Formula
C21H20Cl2N5O2
SMILES
C1=CC=[N+](C=C1)CCNCCC2=CC=C(C=C2)N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H20Cl2N5O2/c22-19-14-18(28(29)30)15-20(23)21(19)26-25-17-6-4-16(5-7-17)8-9-24-10-13-27-11-2-1-3-12-27/h1-7,11-12,14-15,24H,8-10,13H2/q+1
InChIKey
LUKRHPNASCIKSC-UHFFFAOYSA-N
Compound name
2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N-(2-pyridin-1-ium-1-ylethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

444.0994 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10668 209.9
[M+Na]+ 467.08862 213.9
[M-H]- 443.09212 218.3
[M+NH4]+ 462.13322 217.1
[M+K]+ 483.06256 198.0
[M+H-H2O]+ 427.09666 205.7
[M+HCOO]- 489.09760 227.4
[M+CH3COO]- 503.11325 226.4
[M+Na-2H]- 465.07407 217.1
[M]+ 444.09885 212.4
[M]- 444.09995 212.4
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.