CID 77172

C.i. disperse blue 79:1

Structural Information

Molecular Formula
C23H25BrN6O10
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CCOC(=O)C
InChI
InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
InChIKey
JSRUDOBCTLPTFO-UHFFFAOYSA-N
Compound name
2-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

296
Patents

624.08154 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.08882 223.5
[M+Na]+ 647.07076 227.7
[M+NH4]+ 642.11536 230.5
[M+K]+ 663.04470 233.9
[M-H]- 623.07426 221.1
[M+Na-2H]- 645.05621 217.7
[M]+ 624.08099 225.4
[M]- 624.08209 225.4
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

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