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

literature stripe

Patent stripe

patents stripe