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
2
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 226.0
[M+Na]+ 538.31258 230.7
[M-H]- 514.31608 241.7
[M+NH4]+ 533.35718 230.4
[M+K]+ 554.28652 216.4
[M+H-H2O]+ 498.32062 214.9
[M+HCOO]- 560.32156 255.8
[M+CH3COO]- 574.33721 259.4
[M+Na-2H]- 536.29803 234.2
[M]+ 515.32281 232.9
[M]- 515.32391 232.9
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.