CID 172709

71033-14-2

Structural Information

Molecular Formula
C21H26N5O
SMILES
CN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)C[N+](C)(C)C
InChI
InChI=1S/C21H26N5O/c1-25(15-5-14-22)20-12-10-19(11-13-20)24-23-18-8-6-17(7-9-18)21(27)16-26(2,3)4/h6-13H,5,15-16H2,1-4H3/q+1
InChIKey
KYVRCNOBLQBOBV-UHFFFAOYSA-N
Compound name
[2-[4-[[4-[2-cyanoethyl(methyl)amino]phenyl]diazenyl]phenyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.21375 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.22103 197.0
[M+Na]+ 387.20297 202.4
[M-H]- 363.20647 205.8
[M+NH4]+ 382.24757 208.4
[M+K]+ 403.17691 194.6
[M+H-H2O]+ 347.21101 182.5
[M+HCOO]- 409.21195 220.2
[M+CH3COO]- 423.22760 238.0
[M+Na-2H]- 385.18842 201.7
[M]+ 364.21320 193.9
[M]- 364.21430 193.9
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.