CID 84784

Einecs 239-140-4

Structural Information

Molecular Formula
C24H20ClN5O4
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCC#N)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C24H20ClN5O4/c25-22-17-21(30(32)33)11-12-23(22)28-27-19-7-9-20(10-8-19)29(14-4-13-26)15-16-34-24(31)18-5-2-1-3-6-18/h1-3,5-12,17H,4,14-16H2
InChIKey
GGZWNOLYDCKMNW-UHFFFAOYSA-N
Compound name
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

477.1204 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.12768 224.9
[M+Na]+ 500.10962 229.8
[M-H]- 476.11312 233.4
[M+NH4]+ 495.15422 230.7
[M+K]+ 516.08356 220.2
[M+H-H2O]+ 460.11766 210.8
[M+HCOO]- 522.11860 244.2
[M+CH3COO]- 536.13425 247.7
[M+Na-2H]- 498.09507 226.5
[M]+ 477.11985 223.4
[M]- 477.12095 223.4
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.