CID 96234

3-chloro-1-benzothiophene

Structural Information

Molecular Formula
C8H5ClS
SMILES
C1=CC=C2C(=C1)C(=CS2)Cl
InChI
InChI=1S/C8H5ClS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
InChIKey
VURMGNDSRHGHQN-UHFFFAOYSA-N
Compound name
3-chloro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

419
Patents

167.98004 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.98732 128.2
[M+Na]+ 190.96926 141.0
[M-H]- 166.97276 134.2
[M+NH4]+ 186.01386 153.8
[M+K]+ 206.94320 136.2
[M+H-H2O]+ 150.97730 124.8
[M+HCOO]- 212.97824 145.7
[M+CH3COO]- 226.99389 144.2
[M+Na-2H]- 188.95471 134.2
[M]+ 167.97949 133.7
[M]- 167.98059 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