CID 3591886

6232-53-7

Structural Information

Molecular Formula
C12H9ClN6O5
SMILES
C1=C(C=C(C(=C1N=NC2=CC(=C(C=C2N)N)Cl)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H9ClN6O5/c13-6-3-9(8(15)4-7(6)14)16-17-10-1-5(18(21)22)2-11(12(10)20)19(23)24/h1-4,20H,14-15H2
InChIKey
HCOPKOHYVNROPN-UHFFFAOYSA-N
Compound name
2-[(2,4-diamino-5-chlorophenyl)diazenyl]-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

352.0323 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03958 174.5
[M+Na]+ 375.02152 179.9
[M-H]- 351.02502 181.5
[M+NH4]+ 370.06612 184.8
[M+K]+ 390.99546 168.6
[M+H-H2O]+ 335.02956 175.2
[M+HCOO]- 397.03050 199.6
[M+CH3COO]- 411.04615 211.2
[M+Na-2H]- 373.00697 181.4
[M]+ 352.03175 171.9
[M]- 352.03285 171.9
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