CID 5272642

2-[4-(6-chlorochroman-3-yl)phenyl]-4,5-dihydrooxazole

Structural Information

Molecular Formula
C18H16ClNO2
SMILES
C1COC(=N1)C2=CC=C(C=C2)C3CC4=C(C=CC(=C4)Cl)OC3
InChI
InChI=1S/C18H16ClNO2/c19-16-5-6-17-14(10-16)9-15(11-22-17)12-1-3-13(4-2-12)18-20-7-8-21-18/h1-6,10,15H,7-9,11H2
InChIKey
LYYUHLICHFFHKK-UHFFFAOYSA-N
Compound name
2-[4-(6-chloro-3,4-dihydro-2H-chromen-3-yl)phenyl]-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08694 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09422 172.5
[M+Na]+ 336.07616 180.7
[M-H]- 312.07966 182.4
[M+NH4]+ 331.12076 186.3
[M+K]+ 352.05010 176.7
[M+H-H2O]+ 296.08420 164.0
[M+HCOO]- 358.08514 185.5
[M+CH3COO]- 372.10079 183.8
[M+Na-2H]- 334.06161 175.8
[M]+ 313.08639 173.4
[M]- 313.08749 173.4
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.