CID 6446135

2(3h)-benzoxazolone, 6-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-

Structural Information

Molecular Formula
C16H10ClNO3
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC3=C(C=C2)NC(=O)O3)Cl
InChI
InChI=1S/C16H10ClNO3/c17-12-5-1-10(2-6-12)3-8-14(19)11-4-7-13-15(9-11)21-16(20)18-13/h1-9H,(H,18,20)/b8-3+
InChIKey
ZNJMSKHNVZVAQB-FPYGCLRLSA-N
Compound name
6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

299.0349 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.042176 164.8
[M+Na]+ 322.024118 176.6
[M-H]- 298.027624 171.4
[M+NH4]+ 317.068723 180.5
[M+K]+ 337.998058 170.2
[M+H-H2O]+ 282.032160 158.1
[M+HCOO]- 344.033101 182.3
[M+CH3COO]- 358.048751 177.5
[M+Na-2H]- 320.009566 169.4
[M]+ 299.03435142 169.7
[M]- 299.03544858 169.7
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

patents stripe