CID 106024

Einecs 267-635-5

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.08154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.08882 260.5
[M+Na]+ 647.07076 275.3
[M-H]- 623.07426 275.4
[M+NH4]+ 642.11536 276.5
[M+K]+ 663.04470 267.3
[M+H-H2O]+ 607.07880 250.5
[M+HCOO]- 669.07974 271.4
[M+CH3COO]- 683.09539 257.5
[M+Na-2H]- 645.05621 253.3
[M]+ 624.08099 247.3
[M]- 624.08209 247.3
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.