CID 333770

3-[(4-chlorophenyl)methyl]-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C14H10ClNO2
SMILES
C1=CC=C2C(=C1)N(C(=O)O2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H10ClNO2/c15-11-7-5-10(6-8-11)9-16-12-3-1-2-4-13(12)18-14(16)17/h1-8H,9H2
InChIKey
XYXFUSBYIBHAED-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

259.04 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04728 153.7
[M+Na]+ 282.02922 166.7
[M-H]- 258.03272 161.7
[M+NH4]+ 277.07382 172.0
[M+K]+ 298.00316 161.6
[M+H-H2O]+ 242.03726 146.8
[M+HCOO]- 304.03820 173.7
[M+CH3COO]- 318.05385 168.1
[M+Na-2H]- 280.01467 160.8
[M]+ 259.03945 160.3
[M]- 259.04055 160.3
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