CID 173247

Einecs 277-715-1

Structural Information

Molecular Formula
C20H19Cl2N5O4
SMILES
CC(CN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)OC(=O)C
InChI
InChI=1S/C20H19Cl2N5O4/c1-13(31-14(2)28)12-26(9-3-8-23)16-6-4-15(5-7-16)24-25-20-18(21)10-17(27(29)30)11-19(20)22/h4-7,10-11,13H,3,9,12H2,1-2H3
InChIKey
VBCYEBODOBFAPI-UHFFFAOYSA-N
Compound name
1-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.08142 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.08870 216.8
[M+Na]+ 486.07064 223.1
[M-H]- 462.07414 223.4
[M+NH4]+ 481.11524 224.8
[M+K]+ 502.04458 215.2
[M+H-H2O]+ 446.07868 206.1
[M+HCOO]- 508.07962 231.5
[M+CH3COO]- 522.09527 245.7
[M+Na-2H]- 484.05609 216.1
[M]+ 463.08087 218.0
[M]- 463.08197 218.0
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.