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
2
Annotation Hits

0
References

337
Patents

332.0869 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.094176 168.0
[M+Na]+ 355.076118 173.0
[M-H]- 331.079624 175.6
[M+NH4]+ 350.120723 178.5
[M+K]+ 371.050058 162.6
[M+H-H2O]+ 315.084160 167.3
[M+HCOO]- 377.085101 197.3
[M+CH3COO]- 391.100751 210.6
[M+Na-2H]- 353.061566 175.5
[M]+ 332.08635142 163.5
[M]- 332.08744858 163.5
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