CID 2776338

Benzo[b]thiophene-3-carbonyl chloride

Structural Information

Molecular Formula
C9H5ClOS
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)Cl
InChI
InChI=1S/C9H5ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKey
GSMXWLPUJAYDHX-UHFFFAOYSA-N
Compound name
1-benzothiophene-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

158
Patents

195.97496 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.982236 136.2
[M+Na]+ 218.964178 148.3
[M-H]- 194.967684 142.1
[M+NH4]+ 214.008783 160.3
[M+K]+ 234.938118 143.5
[M+H-H2O]+ 178.972220 132.5
[M+HCOO]- 240.973161 152.6
[M+CH3COO]- 254.988811 151.4
[M+Na-2H]- 216.949626 140.5
[M]+ 195.97441142 142.1
[M]- 195.97550858 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe