CID 482707

Chembl151313

Structural Information

Molecular Formula
C13H9NO3
SMILES
C1=CC=C2C(=C1)N=C(O2)C3(C=CC(=O)C=C3)O
InChI
InChI=1S/C13H9NO3/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H
InChIKey
AFKAMWDXNQUZCB-UHFFFAOYSA-N
Compound name
4-(1,3-benzoxazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

227.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06552 145.3
[M+Na]+ 250.04746 156.6
[M-H]- 226.05096 152.3
[M+NH4]+ 245.09206 165.0
[M+K]+ 266.02140 153.6
[M+H-H2O]+ 210.05550 138.6
[M+HCOO]- 272.05644 167.9
[M+CH3COO]- 286.07209 159.5
[M+Na-2H]- 248.03291 154.3
[M]+ 227.05769 147.7
[M]- 227.05879 147.7
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.