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]+ 478.127676 224.9
[M+Na]+ 500.109618 229.8
[M-H]- 476.113124 233.4
[M+NH4]+ 495.154223 230.7
[M+K]+ 516.083558 220.2
[M+H-H2O]+ 460.117660 210.8
[M+HCOO]- 522.118601 244.2
[M+CH3COO]- 536.134251 247.7
[M+Na-2H]- 498.095066 226.5
[M]+ 477.11985142 223.4
[M]- 477.12094858 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.