CID 84417

14408-20-9

Structural Information

Molecular Formula
C21H20Cl2N5O2
SMILES
CCN(CC[N+]1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H20Cl2N5O2/c1-2-27(13-12-26-10-4-3-5-11-26)17-8-6-16(7-9-17)24-25-21-19(22)14-18(28(29)30)15-20(21)23/h3-11,14-15H,2,12-13H2,1H3/q+1
InChIKey
QCMHSMCJYVBCCP-UHFFFAOYSA-N
Compound name
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

444.0994 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10668 210.7
[M+Na]+ 467.08862 214.8
[M-H]- 443.09212 220.4
[M+NH4]+ 462.13322 218.4
[M+K]+ 483.06256 200.2
[M+H-H2O]+ 427.09666 206.3
[M+HCOO]- 489.09760 228.6
[M+CH3COO]- 503.11325 229.5
[M+Na-2H]- 465.07407 217.0
[M]+ 444.09885 214.3
[M]- 444.09995 214.3
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.