CID 15869330

3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl](2-phenylethyl)amino]propanenitrile

Structural Information

Molecular Formula
C23H21N5O2
SMILES
C1=CC=C(C=C1)CCN(CCC#N)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H21N5O2/c24-16-4-17-27(18-15-19-5-2-1-3-6-19)22-11-7-20(8-12-22)25-26-21-9-13-23(14-10-21)28(29)30/h1-3,5-14H,4,15,17-18H2
InChIKey
MCQSJZKGLUGINC-UHFFFAOYSA-N
Compound name
3-[4-[(4-nitrophenyl)diazenyl]-N-(2-phenylethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

399.16953 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.176806 206.5
[M+Na]+ 422.158748 211.0
[M-H]- 398.162254 215.2
[M+NH4]+ 417.203353 214.4
[M+K]+ 438.132688 201.3
[M+H-H2O]+ 382.166790 191.8
[M+HCOO]- 444.167731 230.6
[M+CH3COO]- 458.183381 238.2
[M+Na-2H]- 420.144196 210.6
[M]+ 399.16898142 201.0
[M]- 399.17007858 201.0
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