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
3
Annotation Hits

0
References

216
Patents

443.15936 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.166636 216.3
[M+Na]+ 466.148578 219.7
[M-H]- 442.152084 224.8
[M+NH4]+ 461.193183 222.2
[M+K]+ 482.122518 211.4
[M+H-H2O]+ 426.156620 201.1
[M+HCOO]- 488.157561 239.5
[M+CH3COO]- 502.173211 243.7
[M+Na-2H]- 464.134026 219.2
[M]+ 443.15881142 211.9
[M]- 443.15990858 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