CID 46371

Thianaphthene, chloro-

Structural Information

Molecular Formula
C8H5ClS
SMILES
C1=CC=C2C(=C1)C=C(S2)Cl
InChI
InChI=1S/C8H5ClS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
InChIKey
CPYLFALFYKCLRI-UHFFFAOYSA-N
Compound name
2-chloro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

403
Patents

167.98004 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.987316 128.2
[M+Na]+ 190.969258 141.0
[M-H]- 166.972764 134.2
[M+NH4]+ 186.013863 153.8
[M+K]+ 206.943198 136.2
[M+H-H2O]+ 150.977300 124.8
[M+HCOO]- 212.978241 145.7
[M+CH3COO]- 226.993891 144.2
[M+Na-2H]- 188.954706 134.2
[M]+ 167.97949142 133.7
[M]- 167.98058858 133.7
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