CID 73557149

112456-87-8

Structural Information

Molecular Formula
C27H37N11
SMILES
CCN(CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C)C3=CC=C(C=C3)N=NC4=[N+](C=CN4C)C
InChI
InChI=1S/C27H37N11/c1-7-37(24-13-9-22(10-14-24)29-31-26-33(3)17-18-34(26)4)19-20-38(8-2)25-15-11-23(12-16-25)30-32-27-35(5)21-28-36(27)6/h9-18,21H,7-8,19-20H2,1-6H3/q+2
InChIKey
BYZAOELFJJCXCX-UHFFFAOYSA-N
Compound name
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.32336 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.33064 219.0
[M+Na]+ 538.31258 234.3
[M+NH4]+ 533.35718 225.3
[M+K]+ 554.28652 231.8
[M-H]- 514.31608 231.5
[M+Na-2H]- 536.29803 232.0
[M]+ 515.32281 225.2
[M]- 515.32391 225.2
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.