CID 2776338

39827-12-8

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

160
Patents

195.97496 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98224 135.9
[M+Na]+ 218.96418 150.6
[M+NH4]+ 214.00878 146.8
[M+K]+ 234.93812 142.5
[M-H]- 194.96768 139.1
[M+Na-2H]- 216.94963 143.2
[M]+ 195.97441 139.8
[M]- 195.97551 139.8
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