CID 5272652

2-(3-phenylchroman-6-yl)-4,5-dihydrooxazole

Structural Information

Molecular Formula
C18H17NO2
SMILES
C1COC(=N1)C2=CC3=C(C=C2)OCC(C3)C4=CC=CC=C4
InChI
InChI=1S/C18H17NO2/c1-2-4-13(5-3-1)16-11-15-10-14(18-19-8-9-20-18)6-7-17(15)21-12-16/h1-7,10,16H,8-9,11-12H2
InChIKey
XCOYHTKMDCILAW-UHFFFAOYSA-N
Compound name
2-(3-phenyl-3,4-dihydro-2H-chromen-6-yl)-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

279.12592 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 163.0
[M+Na]+ 302.11514 169.6
[M-H]- 278.11864 172.9
[M+NH4]+ 297.15974 177.0
[M+K]+ 318.08908 167.1
[M+H-H2O]+ 262.12318 154.2
[M+HCOO]- 324.12412 180.8
[M+CH3COO]- 338.13977 174.6
[M+Na-2H]- 300.10059 167.9
[M]+ 279.12537 161.3
[M]- 279.12647 161.3
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