CID 3018423

73384-72-2

Structural Information

Molecular Formula
C20H18BrN5O6
SMILES
COCC(CNC1=CC=C(C2=CC=CC=C21)N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C20H18BrN5O6/c1-32-11-13(27)10-22-17-6-7-18(15-5-3-2-4-14(15)17)23-24-20-16(21)8-12(25(28)29)9-19(20)26(30)31/h2-9,13,22,27H,10-11H2,1H3
InChIKey
KZGZAYLQUXXZBE-UHFFFAOYSA-N
Compound name
1-[[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]-3-methoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

503.04404 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.05132 205.4
[M+Na]+ 526.03326 208.7
[M-H]- 502.03676 214.5
[M+NH4]+ 521.07786 213.4
[M+K]+ 542.00720 190.8
[M+H-H2O]+ 486.04130 206.6
[M+HCOO]- 548.04224 227.9
[M+CH3COO]- 562.05789 233.4
[M+Na-2H]- 524.01871 213.7
[M]+ 503.04349 222.9
[M]- 503.04459 222.9
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

patents stripe