CID 106139

67923-44-8

Structural Information

Molecular Formula
C20H21ClN4O6
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C20H21ClN4O6/c1-14(26)30-11-9-24(10-12-31-15(2)27)18-7-8-20(19(21)13-18)23-22-16-3-5-17(6-4-16)25(28)29/h3-8,13H,9-12H2,1-2H3
InChIKey
XYVFLLFMYZLCTA-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-3-chloro-4-[(4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.11496 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12224 205.2
[M+Na]+ 471.10418 208.4
[M-H]- 447.10768 214.9
[M+NH4]+ 466.14878 214.4
[M+K]+ 487.07812 203.3
[M+H-H2O]+ 431.11222 199.8
[M+HCOO]- 493.11316 229.5
[M+CH3COO]- 507.12881 236.5
[M+Na-2H]- 469.08963 208.2
[M]+ 448.11441 213.0
[M]- 448.11551 213.0
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.