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

250
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 168.0
[M+Na]+ 355.07612 173.0
[M-H]- 331.07962 175.6
[M+NH4]+ 350.12072 178.5
[M+K]+ 371.05006 162.6
[M+H-H2O]+ 315.08416 167.3
[M+HCOO]- 377.08510 197.3
[M+CH3COO]- 391.10075 210.6
[M+Na-2H]- 353.06157 175.5
[M]+ 332.08635 163.5
[M]- 332.08745 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