CID 103997

51868-46-3

Structural Information

Molecular Formula
C21H21BrN6O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CC=C)CC=C
InChI
InChI=1S/C21H21BrN6O6/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)
InChIKey
WXDXQSMFRITTEJ-UHFFFAOYSA-N
Compound name
N-[5-[bis(prop-2-enyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

532.0706 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.07788 211.1
[M+Na]+ 555.05982 215.2
[M+NH4]+ 550.10442 217.8
[M+K]+ 571.03376 221.7
[M-H]- 531.06332 207.9
[M+Na-2H]- 553.04527 205.8
[M]+ 532.07005 212.5
[M]- 532.07115 212.5
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