CID 5272808

6-chloro-2-[4-(4,5-dihydrooxazol-2-yl)phenyl]-3-hydroxy-chromen-4-one

Structural Information

Molecular Formula
C18H12ClNO4
SMILES
C1COC(=N1)C2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C=CC(=C4)Cl)O
InChI
InChI=1S/C18H12ClNO4/c19-12-5-6-14-13(9-12)15(21)16(22)17(24-14)10-1-3-11(4-2-10)18-20-7-8-23-18/h1-6,9,22H,7-8H2
InChIKey
NCDSNVWAGRDQPY-UHFFFAOYSA-N
Compound name
6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-hydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.04547 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05275 176.3
[M+Na]+ 364.03469 187.9
[M-H]- 340.03819 186.8
[M+NH4]+ 359.07929 188.8
[M+K]+ 380.00863 183.7
[M+H-H2O]+ 324.04273 168.5
[M+HCOO]- 386.04367 191.2
[M+CH3COO]- 400.05932 188.5
[M+Na-2H]- 362.02014 180.1
[M]+ 341.04492 181.5
[M]- 341.04602 181.5
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.