CID 111786

68922-22-5

Structural Information

Molecular Formula
C22H22BrN6O4
SMILES
CCN(CC[N+]1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-])C
InChI
InChI=1S/C22H22BrN6O4/c1-3-27(12-11-26-9-5-4-6-10-26)17-7-8-20(16(2)13-17)24-25-22-19(23)14-18(28(30)31)15-21(22)29(32)33/h4-10,13-15H,3,11-12H2,1-2H3/q+1
InChIKey
PLDJZGIGPVZSSJ-UHFFFAOYSA-N
Compound name
4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

513.08856 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.09584 218.4
[M+Na]+ 536.07778 221.8
[M-H]- 512.08128 230.6
[M+NH4]+ 531.12238 224.7
[M+K]+ 552.05172 198.7
[M+H-H2O]+ 496.08582 220.2
[M+HCOO]- 558.08676 241.7
[M+CH3COO]- 572.10241 233.9
[M+Na-2H]- 534.06323 227.0
[M]+ 513.08801 235.0
[M]- 513.08911 235.0
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.