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]+ 400.17681 206.5
[M+Na]+ 422.15875 211.0
[M-H]- 398.16225 215.2
[M+NH4]+ 417.20335 214.4
[M+K]+ 438.13269 201.3
[M+H-H2O]+ 382.16679 191.8
[M+HCOO]- 444.16773 230.6
[M+CH3COO]- 458.18338 238.2
[M+Na-2H]- 420.14420 210.6
[M]+ 399.16898 201.0
[M]- 399.17008 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