CID 76680

3-(chloromethyl)benzo[b]thiophene

Structural Information

Molecular Formula
C9H7ClS
SMILES
C1=CC=C2C(=C1)C(=CS2)CCl
InChI
InChI=1S/C9H7ClS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5H2
InChIKey
JIXGRXJTSCZWNB-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

181.9957 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.00298 132.9
[M+Na]+ 204.98492 145.3
[M-H]- 180.98842 138.7
[M+NH4]+ 200.02952 157.9
[M+K]+ 220.95886 140.2
[M+H-H2O]+ 164.99296 129.2
[M+HCOO]- 226.99390 150.0
[M+CH3COO]- 241.00955 148.4
[M+Na-2H]- 202.97037 138.3
[M]+ 181.99515 138.7
[M]- 181.99625 138.7
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