CID 401573

Benzoxazole, 5-chloro-2-(2-phenylethyl)-

Structural Information

Molecular Formula
C15H12ClNO
SMILES
C1=CC=C(C=C1)CCC2=NC3=C(O2)C=CC(=C3)Cl
InChI
InChI=1S/C15H12ClNO/c16-12-7-8-14-13(10-12)17-15(18-14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2
InChIKey
AVBIFDFYSNAAHE-UHFFFAOYSA-N
Compound name
5-chloro-2-(2-phenylethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.06073 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06801 155.7
[M+Na]+ 280.04995 167.2
[M-H]- 256.05345 163.1
[M+NH4]+ 275.09455 173.9
[M+K]+ 296.02389 161.9
[M+H-H2O]+ 240.05799 148.5
[M+HCOO]- 302.05893 175.0
[M+CH3COO]- 316.07458 169.5
[M+Na-2H]- 278.03540 163.0
[M]+ 257.06018 161.5
[M]- 257.06128 161.5
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.