CID 3042959

Jpb 62

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
C1=CC(=CC=C1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)Cl
InChI
InChI=1S/C16H12ClNO3/c17-12-5-1-10(2-6-12)3-8-14(19)11-4-7-13-15(9-11)21-16(20)18-13/h1-2,4-7,9H,3,8H2,(H,18,20)
InChIKey
IXYBEGKDEOTXRD-UHFFFAOYSA-N
Compound name
6-[3-(4-chlorophenyl)propanoyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05057 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05785 164.6
[M+Na]+ 324.03979 180.9
[M+NH4]+ 319.08439 172.5
[M+K]+ 340.01373 174.9
[M-H]- 300.04329 169.1
[M+Na-2H]- 322.02524 172.0
[M]+ 301.05002 168.5
[M]- 301.05112 168.5
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.