CID 5272800

6-chloro-2-[4-(4,5-dihydrooxazol-2-yl)phenyl]chroman-4-one

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
C1COC(=N1)C2=CC=C(C=C2)C3CC(=O)C4=C(O3)C=CC(=C4)Cl
InChI
InChI=1S/C18H14ClNO3/c19-13-5-6-16-14(9-13)15(21)10-17(23-16)11-1-3-12(4-2-11)18-20-7-8-22-18/h1-6,9,17H,7-8,10H2
InChIKey
KBHFFHCQEGQUTF-UHFFFAOYSA-N
Compound name
6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06622 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07350 175.1
[M+Na]+ 350.05544 184.3
[M-H]- 326.05894 185.5
[M+NH4]+ 345.10004 188.4
[M+K]+ 366.02938 180.4
[M+H-H2O]+ 310.06348 166.8
[M+HCOO]- 372.06442 188.4
[M+CH3COO]- 386.08007 186.6
[M+Na-2H]- 348.04089 177.8
[M]+ 327.06567 177.2
[M]- 327.06677 177.2
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.