CID 135770355

3-nitro-5-(2-quinoxalinyl)-1,2-benzenediol

Structural Information

Molecular Formula
C14H9N3O4
SMILES
C1=CC=C2C(=C1)C=NC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O4/c18-12-6-9(5-11(13(12)19)17(20)21)14-15-7-8-3-1-2-4-10(8)16-14/h1-7,18-19H
InChIKey
JBAPLVOBPXZGIU-UHFFFAOYSA-N
Compound name
3-nitro-5-quinazolin-2-ylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06658 159.0
[M+Na]+ 306.04852 167.4
[M-H]- 282.05202 162.4
[M+NH4]+ 301.09312 170.8
[M+K]+ 322.02246 158.3
[M+H-H2O]+ 266.05656 154.6
[M+HCOO]- 328.05750 178.7
[M+CH3COO]- 342.07315 190.4
[M+Na-2H]- 304.03397 168.5
[M]+ 283.05875 157.2
[M]- 283.05985 157.2
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

No patent data available for this compound.