CID 9970501

40180-03-8

Structural Information

Molecular Formula

C₁₁H₆Cl₂O₂S

SMILES

C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)O)Cl)Cl

InChI

InChI=1S/C11H6Cl2O2S/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H

InChIKey

PPDIALCNVFLTST-UHFFFAOYSA-N

Compound name

(2,3-dichloro-4-hydroxyphenyl)-thiophen-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 271.94656 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]+	272.95384	153.7
[M+Na]+	294.93578	165.1
[M-H]-	270.93928	160.1
[M+NH4]+	289.98038	173.5
[M+K]+	310.90972	158.5
[M+H-H2O]+	254.94382	150.2
[M+HCOO]-	316.94476	163.3
[M+CH3COO]-	330.96041	190.0
[M+Na-2H]-	292.92123	153.1
[M]+	271.94601	158.9
[M]-	271.94711	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe