CID 40570755

901555-86-0

Structural Information

Molecular Formula

C₁₁H₈Cl₂OS

SMILES

CCC1=CC2=C(C=C1)C(=C(S2)C(=O)Cl)Cl

InChI

InChI=1S/C11H8Cl2OS/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3

InChIKey

COIPERBZRLNKTJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 257.9673 Da
Monoisotopic Mass: 5.2
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]+	258.97458	151.0
[M+Na]+	280.95652	164.0
[M-H]-	256.96002	156.6
[M+NH4]+	276.00112	173.5
[M+K]+	296.93046	157.6
[M+H-H2O]+	240.96456	148.2
[M+HCOO]-	302.96550	161.6
[M+CH3COO]-	316.98115	165.1
[M+Na-2H]-	278.94197	152.3
[M]+	257.96675	159.3
[M]-	257.96785	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe