CID 108692

Disperse orange 61

Structural Information

Molecular Formula
C17H15Br2N5O2
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br
InChI
InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
InChIKey
MWMJPPMTXZJLIK-UHFFFAOYSA-N
Compound name
3-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

213
Patents

478.95926 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.96654 191.8
[M+Na]+ 501.94848 187.6
[M+NH4]+ 496.99308 191.2
[M+K]+ 517.92242 190.7
[M-H]- 477.95198 191.1
[M+Na-2H]- 499.93393 191.3
[M]+ 478.95871 189.6
[M]- 478.95981 189.6
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