CID 106662

Einecs 265-979-0

Structural Information

Molecular Formula
C21H25BrN6O6
SMILES
CCCCC(C)NC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C21H25BrN6O6/c1-5-6-7-12(2)23-18-10-16(24-13(3)29)17(11-20(18)34-4)25-26-21-15(22)8-14(27(30)31)9-19(21)28(32)33/h8-12,23H,5-7H2,1-4H3,(H,24,29)
InChIKey
XDLFAHVQHIYZDC-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(hexan-2-ylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1019 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.10918 216.6
[M+Na]+ 559.09112 219.5
[M-H]- 535.09462 273.0
[M+NH4]+ 554.13572 272.2
[M+K]+ 575.06506 201.6
[M+H-H2O]+ 519.09916 216.6
[M+HCOO]- 581.10010 277.6
[M+CH3COO]- 595.11575 244.6
[M+Na-2H]- 557.07657 220.6
[M]+ 536.10135 235.0
[M]- 536.10245 235.0
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.