CID 90709

Einecs 246-606-0

Structural Information

Molecular Formula
C29H25BrN6O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C29H25BrN6O6/c1-19(37)31-24-15-26(34(17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21)28(42-2)16-25(24)32-33-29-23(30)13-22(35(38)39)14-27(29)36(40)41/h3-16H,17-18H2,1-2H3,(H,31,37)
InChIKey
JYAAXCNACZCCRH-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(dibenzylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1019 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.10918 241.2
[M+Na]+ 655.09112 240.9
[M-H]- 631.09462 256.0
[M+NH4]+ 650.13572 242.9
[M+K]+ 671.06506 224.1
[M+H-H2O]+ 615.09916 238.4
[M+HCOO]- 677.10010 265.0
[M+CH3COO]- 691.11575 260.6
[M+Na-2H]- 653.07657 246.3
[M]+ 632.10135 258.4
[M]- 632.10245 258.4
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.