CID 221121

Mls002637788

Structural Information

Molecular Formula
C12H9N3O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=C(C=C(C=C2)O)O
InChI
InChI=1S/C12H9N3O4/c16-10-4-5-11(12(17)7-10)14-13-8-2-1-3-9(6-8)15(18)19/h1-7,16-17H
InChIKey
VXGDALQPLLWULX-UHFFFAOYSA-N
Compound name
4-[(3-nitrophenyl)diazenyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

259.0593 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06658 151.4
[M+Na]+ 282.04852 158.2
[M-H]- 258.05202 158.8
[M+NH4]+ 277.09312 166.5
[M+K]+ 298.02246 151.6
[M+H-H2O]+ 242.05656 147.8
[M+HCOO]- 304.05750 179.9
[M+CH3COO]- 318.07315 193.2
[M+Na-2H]- 280.03397 160.5
[M]+ 259.05875 150.3
[M]- 259.05985 150.3
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