CID 2802720

73314-32-6

Structural Information

Molecular Formula

C₁₂H₅Cl₂NO₂S

SMILES

C1=CSC(=C1)C2=NC3=C(C=C(C=C3Cl)Cl)C(=O)O2

InChI

InChI=1S/C12H5Cl2NO2S/c13-6-4-7-10(8(14)5-6)15-11(17-12(7)16)9-2-1-3-18-9/h1-5H

InChIKey

QGWCYGWRWBFUOS-UHFFFAOYSA-N

Compound name

6,8-dichloro-2-thiophen-2-yl-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 296.9418 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.94908	158.4
[M+Na]+	319.93102	173.7
[M-H]-	295.93452	166.9
[M+NH4]+	314.97562	176.8
[M+K]+	335.90496	168.0
[M+H-H2O]+	279.93906	153.6
[M+HCOO]-	341.94000	169.2
[M+CH3COO]-	355.95565	172.7
[M+Na-2H]-	317.91647	162.2
[M]+	296.94125	168.1
[M]-	296.94235	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe