CID 12339862

34576-87-9

Structural Information

Molecular Formula

C₁₀H₆Cl₂OS

SMILES

CC1=CC2=C(C=C1)C(=C(S2)C(=O)Cl)Cl

InChI

InChI=1S/C10H6Cl2OS/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3

InChIKey

UHRYEWIAYLVOIT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 243.95164 Da
Monoisotopic Mass: 4.8
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]+	244.95892	146.4
[M+Na]+	266.94086	159.8
[M-H]-	242.94436	152.1
[M+NH4]+	261.98546	169.4
[M+K]+	282.91480	153.6
[M+H-H2O]+	226.94890	143.7
[M+HCOO]-	288.94984	157.2
[M+CH3COO]-	302.96549	160.9
[M+Na-2H]-	264.92631	148.1
[M]+	243.95109	154.3
[M]-	243.95219	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe