CID 162422

40690-89-9

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 211.6
[M+Na]+ 466.14858 223.3
[M+NH4]+ 461.19318 214.0
[M+K]+ 482.12252 214.1
[M-H]- 442.15208 212.4
[M+Na-2H]- 464.13403 217.5
[M]+ 443.15881 212.5
[M]- 443.15991 212.5
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

patents stripe