CID 6446135

Brn 1219193

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

0
Patents

299.0349 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04218 164.8
[M+Na]+ 322.02412 176.6
[M-H]- 298.02762 171.4
[M+NH4]+ 317.06872 180.5
[M+K]+ 337.99806 170.2
[M+H-H2O]+ 282.03216 158.1
[M+HCOO]- 344.03310 182.3
[M+CH3COO]- 358.04875 177.5
[M+Na-2H]- 320.00957 169.4
[M]+ 299.03435 169.7
[M]- 299.03545 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

No patent data available for this compound.