CID 162026

Disperse red 50

Structural Information

Molecular Formula
C17H16ClN5O2
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H16ClN5O2/c1-2-22(11-3-10-19)14-6-4-13(5-7-14)20-21-17-9-8-15(23(24)25)12-16(17)18/h4-9,12H,2-3,11H2,1H3
InChIKey
NPBDWXMKLFBNIW-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

192
Patents

357.09924 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10652 192.6
[M+Na]+ 380.08846 199.9
[M-H]- 356.09196 200.1
[M+NH4]+ 375.13306 204.1
[M+K]+ 396.06240 191.5
[M+H-H2O]+ 340.09650 181.0
[M+HCOO]- 402.09744 213.9
[M+CH3COO]- 416.11309 230.3
[M+Na-2H]- 378.07391 196.3
[M]+ 357.09869 190.6
[M]- 357.09979 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe