CID 106068

67905-66-2

Structural Information

Molecular Formula
C21H22BrN7O6
SMILES
CCN(CCC#N)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OCC
InChI
InChI=1S/C21H22BrN7O6/c1-4-27(8-6-7-23)18-11-16(24-13(3)30)17(12-20(18)35-5-2)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h9-12H,4-6,8H2,1-3H3,(H,24,30)
InChIKey
FIFULKUOOCMWLL-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethyl)amino]-4-ethoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.0815 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.08878 224.3
[M+Na]+ 570.07072 228.9
[M-H]- 546.07422 231.1
[M+NH4]+ 565.11532 289.2
[M+K]+ 586.04466 212.5
[M+H-H2O]+ 530.07876 217.0
[M+HCOO]- 592.07970 292.6
[M+CH3COO]- 606.09535 252.5
[M+Na-2H]- 568.05617 226.5
[M]+ 547.08095 236.3
[M]- 547.08205 236.3
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.