CID 162237

36986-04-6

Structural Information

Molecular Formula
C21H21ClN5O2
SMILES
CCN(CC[N+]1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H21ClN5O2/c1-2-26(15-14-25-12-4-3-5-13-25)18-8-6-17(7-9-18)23-24-21-11-10-19(27(28)29)16-20(21)22/h3-13,16H,2,14-15H2,1H3/q+1
InChIKey
HXCGCDGDOIUVCC-UHFFFAOYSA-N
Compound name
4-[(2-chloro-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

4
Patents

410.13837 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14565 202.0
[M+Na]+ 433.12759 205.4
[M-H]- 409.13109 212.7
[M+NH4]+ 428.17219 210.5
[M+K]+ 449.10153 191.3
[M+H-H2O]+ 393.13563 196.9
[M+HCOO]- 455.13657 225.2
[M+CH3COO]- 469.15222 224.7
[M+Na-2H]- 431.11304 210.3
[M]+ 410.13782 203.7
[M]- 410.13892 203.7
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.