CID 110426

Einecs 271-169-8

Structural Information

Molecular Formula
C20H20ClN5O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C20H20ClN5O4/c1-14-12-16(25(9-3-8-22)10-11-30-15(2)27)4-6-19(14)23-24-20-7-5-17(26(28)29)13-18(20)21/h4-7,12-13H,3,9-11H2,1-2H3
InChIKey
WZEDCVQFYOBERE-UHFFFAOYSA-N
Compound name
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

429.1204 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.12768 209.7
[M+Na]+ 452.10962 216.0
[M-H]- 428.11312 217.1
[M+NH4]+ 447.15422 218.5
[M+K]+ 468.08356 208.6
[M+H-H2O]+ 412.11766 197.7
[M+HCOO]- 474.11860 229.7
[M+CH3COO]- 488.13425 242.1
[M+Na-2H]- 450.09507 210.8
[M]+ 429.11985 209.9
[M]- 429.12095 209.9
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

No patent data available for this compound.