CID 162422

4-nitro-4'-((2-cyanoethyl)(2-benzoyloxyethyl)amino)azobenzene

Structural Information

Molecular Formula
C24H21N5O4
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCC#N)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2
InChIKey
SCLYXZFZPIKFAH-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

166
Patents

443.15936 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.16664 216.3
[M+Na]+ 466.14858 219.7
[M-H]- 442.15208 224.8
[M+NH4]+ 461.19318 222.2
[M+K]+ 482.12252 211.4
[M+H-H2O]+ 426.15662 201.1
[M+HCOO]- 488.15756 239.5
[M+CH3COO]- 502.17321 243.7
[M+Na-2H]- 464.13403 219.2
[M]+ 443.15881 211.9
[M]- 443.15991 211.9
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