CID 108636

54888-15-2

Structural Information

Molecular Formula
C18H16N6O3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)N(CCC#N)CCO
InChI
InChI=1S/C18H16N6O3/c19-8-1-9-23(10-11-25)16-4-2-15(3-5-16)21-22-18-7-6-17(24(26)27)12-14(18)13-20/h2-7,12,25H,1,9-11H2
InChIKey
ZIFAGYUEQZRFSQ-UHFFFAOYSA-N
Compound name
2-[[4-[2-cyanoethyl(2-hydroxyethyl)amino]phenyl]diazenyl]-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

364.1284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13568 197.1
[M+Na]+ 387.11762 203.2
[M-H]- 363.12112 201.5
[M+NH4]+ 382.16222 203.6
[M+K]+ 403.09156 196.9
[M+H-H2O]+ 347.12566 181.6
[M+HCOO]- 409.12660 211.8
[M+CH3COO]- 423.14225 240.5
[M+Na-2H]- 385.10307 197.4
[M]+ 364.12785 188.7
[M]- 364.12895 188.7
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

patents stripe