CID 111852

68938-64-7

Structural Information

Molecular Formula
C20H19Cl3N4O6
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C20H19Cl3N4O6/c1-12(28)32-7-5-26(6-8-33-13(2)29)14-3-4-19(16(21)9-14)24-25-20-17(22)10-15(27(30)31)11-18(20)23/h3-4,9-11H,5-8H2,1-2H3
InChIKey
MWYXQLHONLIBGE-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-3-chloro-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.037 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.04428 219.0
[M+Na]+ 539.02622 223.7
[M-H]- 515.02972 227.0
[M+NH4]+ 534.07082 226.8
[M+K]+ 555.00016 217.5
[M+H-H2O]+ 499.03426 216.1
[M+HCOO]- 561.03520 232.7
[M+CH3COO]- 575.05085 245.9
[M+Na-2H]- 537.01167 218.6
[M]+ 516.03645 229.5
[M]- 516.03755 229.5
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.