CID 169948

2-(n-(2-cyanoethyl)-4-((2,6-dichloro-4-nitrophenyl)azo)anilino)ethyl benzoate

Structural Information

Molecular Formula
C24H19Cl2N5O4
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCC#N)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C24H19Cl2N5O4/c25-21-15-20(31(33)34)16-22(26)23(21)29-28-18-7-9-19(10-8-18)30(12-4-11-27)13-14-35-24(32)17-5-2-1-3-6-17/h1-3,5-10,15-16H,4,12-14H2
InChIKey
SAOBGDZFYGSXJC-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

511.08142 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.08870 231.9
[M+Na]+ 534.07064 237.9
[M-H]- 510.07414 240.0
[M+NH4]+ 529.11524 237.3
[M+K]+ 550.04458 227.7
[M+H-H2O]+ 494.07868 219.0
[M+HCOO]- 556.07962 246.8
[M+CH3COO]- 570.09527 251.6
[M+Na-2H]- 532.05609 232.1
[M]+ 511.08087 232.5
[M]- 511.08197 232.5
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.