CID 3018457

2-((4-((2-cyano-3-nitrophenyl)azo)-2-chlorophenyl)(2-acetoxyethyl)amino)ethyl acetate

Structural Information

Molecular Formula
C21H20ClN5O6
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=C(C=C(C=C1)N=NC2=C(C(=CC=C2)[N+](=O)[O-])C#N)Cl
InChI
InChI=1S/C21H20ClN5O6/c1-14(28)32-10-8-26(9-11-33-15(2)29)21-7-6-16(12-18(21)22)24-25-19-4-3-5-20(27(30)31)17(19)13-23/h3-7,12H,8-11H2,1-2H3
InChIKey
ZREHDGMXRYSCBE-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-2-chloro-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1102 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.11748 217.4
[M+Na]+ 496.09942 222.7
[M-H]- 472.10292 224.7
[M+NH4]+ 491.14402 224.2
[M+K]+ 512.07336 216.7
[M+H-H2O]+ 456.10746 205.1
[M+HCOO]- 518.10840 236.7
[M+CH3COO]- 532.12405 247.6
[M+Na-2H]- 494.08487 217.7
[M]+ 473.10965 219.0
[M]- 473.11075 219.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.