CID 92133543

7-(chloromethyl)-1-benzothiophene

Structural Information

Molecular Formula
C9H7ClS
SMILES
C1=CC2=C(C(=C1)CCl)SC=C2
InChI
InChI=1S/C9H7ClS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H,6H2
InChIKey
XJSUQACPZPJYPK-UHFFFAOYSA-N
Compound name
7-(chloromethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe