CID 519898

3-chlorobenzo[b]thiophene-2-carbonyl chloride

Structural Information

Molecular Formula
C9H4Cl2OS
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)Cl)Cl
InChI
InChI=1S/C9H4Cl2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H
InChIKey
GWKSSMDJEWPKCM-UHFFFAOYSA-N
Compound name
3-chloro-1-benzothiophene-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

264
Patents

229.93599 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.94327 142.3
[M+Na]+ 252.92521 155.4
[M-H]- 228.92871 147.9
[M+NH4]+ 247.96981 165.7
[M+K]+ 268.89915 149.4
[M+H-H2O]+ 212.93325 139.6
[M+HCOO]- 274.93419 153.6
[M+CH3COO]- 288.94984 157.0
[M+Na-2H]- 250.91066 145.2
[M]+ 229.93544 149.5
[M]- 229.93654 149.5
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