CID 121639

Disperse red 82

Structural Information

Molecular Formula
C21H21N5O6
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3
InChIKey
GRMDKKJYMUDEJO-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

222
Patents

439.14917 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15645 210.0
[M+Na]+ 462.13839 213.9
[M-H]- 438.14189 217.1
[M+NH4]+ 457.18299 216.9
[M+K]+ 478.11233 209.2
[M+H-H2O]+ 422.14643 196.3
[M+HCOO]- 484.14737 233.1
[M+CH3COO]- 498.16302 243.5
[M+Na-2H]- 460.12384 211.3
[M]+ 439.14862 208.9
[M]- 439.14972 208.9
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

patents stripe