CID 116596

64346-61-8

Structural Information

Molecular Formula
C22H31ClN5O2
SMILES
CCN(CC[N+](C)(CC)CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C22H31ClN5O2/c1-6-26(13-14-28(5,7-2)8-3)18-9-11-21(17(4)15-18)24-25-22-12-10-19(27(29)30)16-20(22)23/h9-12,15-16H,6-8,13-14H2,1-5H3/q+1
InChIKey
WCSWMJDOYWHDNP-UHFFFAOYSA-N
Compound name
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2166 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22388 209.3
[M+Na]+ 455.20582 212.6
[M-H]- 431.20932 219.8
[M+NH4]+ 450.25042 220.1
[M+K]+ 471.17976 200.1
[M+H-H2O]+ 415.21386 206.5
[M+HCOO]- 477.21480 233.2
[M+CH3COO]- 491.23045 237.7
[M+Na-2H]- 453.19127 215.9
[M]+ 432.21605 214.0
[M]- 432.21715 214.0
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.