CID 5287464

4-(6-hydroxy-benzo[d]isoxazol-3-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC(=C(C=C1O)O)C2=NOC3=C2C=CC(=C3)O
InChI
InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
InChIKey
NBTXJDAHLMMIGY-UHFFFAOYSA-N
Compound name
4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

243.05316 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.060436 148.8
[M+Na]+ 266.042378 160.4
[M-H]- 242.045884 153.8
[M+NH4]+ 261.086983 165.0
[M+K]+ 282.016318 156.7
[M+H-H2O]+ 226.050420 142.6
[M+HCOO]- 288.051361 169.7
[M+CH3COO]- 302.067011 162.3
[M+Na-2H]- 264.027826 155.5
[M]+ 243.05261142 151.7
[M]- 243.05370858 151.7
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