CID 3853781

6247-27-4

Structural Information

Molecular Formula
C13H12N6O5
SMILES
CC1=CC(=C(C=C1N)N)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C13H12N6O5/c1-6-2-10(9(15)5-8(6)14)16-17-11-3-7(18(21)22)4-12(13(11)20)19(23)24/h2-5,20H,14-15H2,1H3
InChIKey
ZQOQTVZVXAHHAW-UHFFFAOYSA-N
Compound name
2-[(2,4-diamino-5-methylphenyl)diazenyl]-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

332.0869 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09418 175.2
[M+Na]+ 355.07612 186.4
[M+NH4]+ 350.12072 190.3
[M+K]+ 371.05006 195.2
[M-H]- 331.07962 182.5
[M+Na-2H]- 353.06157 180.4
[M]+ 332.08635 183.7
[M]- 332.08745 183.7
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