CID 12594638

75998-29-7

Structural Information

Molecular Formula

C₁₀H₆Cl₂O₂S

SMILES

COC1=CC2=C(C=C1)C(=C(S2)C(=O)Cl)Cl

InChI

InChI=1S/C10H6Cl2O2S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,1H3

InChIKey

DTMXTCKEPQWRPO-UHFFFAOYSA-N

Compound name

3-chloro-6-methoxy-1-benzothiophene-2-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 259.94656 Da
Monoisotopic Mass: 4.4
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]+	260.95384	150.8
[M+Na]+	282.93578	166.0
[M+NH4]+	277.98038	160.9
[M+K]+	298.90972	157.7
[M-H]-	258.93928	153.4
[M+Na-2H]-	280.92123	156.8
[M]+	259.94601	154.9
[M]-	259.94711	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe