CID 3018818

79154-84-0

Structural Information

Molecular Formula

C₂₀H₁₉Cl₂N₅O₄

SMILES

CC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H19Cl2N5O4/c1-13-10-15(26(7-3-6-23)8-9-31-14(2)28)4-5-19(13)24-25-20-17(21)11-16(27(29)30)12-18(20)22/h4-5,10-12H,3,7-9H2,1-2H3

InChIKey

BQGIQKLMWPNCNV-UHFFFAOYSA-N

Compound name

2-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 463.08142 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	464.088696	216.9
[M+Na]+	486.070638	224.2
[M-H]-	462.074144	223.8
[M+NH4]+	481.115243	225.2
[M+K]+	502.044578	216.0
[M+H-H2O]+	446.078680	206.2
[M+HCOO]-	508.079621	232.4
[M+CH3COO]-	522.095271	246.2
[M+Na-2H]-	484.056086	216.6
[M]+	463.08087142	218.9
[M]-	463.08196858	218.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.