CID 5272171

2-benzoyl-5-chloro-1,3-benzoxazole

Structural Information

Molecular Formula
C14H8ClNO2
SMILES
C1=CC=C(C=C1)C(=O)C2=NC3=C(O2)C=CC(=C3)Cl
InChI
InChI=1S/C14H8ClNO2/c15-10-6-7-12-11(8-10)16-14(18-12)13(17)9-4-2-1-3-5-9/h1-8H
InChIKey
IONKMHKUNKOKBO-UHFFFAOYSA-N
Compound name
(5-chloro-1,3-benzoxazol-2-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.02435 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03163 153.3
[M+Na]+ 280.01357 165.0
[M-H]- 256.01707 161.1
[M+NH4]+ 275.05817 171.2
[M+K]+ 295.98751 160.4
[M+H-H2O]+ 240.02161 146.4
[M+HCOO]- 302.02255 172.3
[M+CH3COO]- 316.03820 167.3
[M+Na-2H]- 277.99902 160.0
[M]+ 257.02380 158.9
[M]- 257.02490 158.9
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

No patent data available for this compound.