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]+ 183.002976 132.9
[M+Na]+ 204.984918 145.3
[M-H]- 180.988424 138.7
[M+NH4]+ 200.029523 157.9
[M+K]+ 220.958858 140.2
[M+H-H2O]+ 164.992960 129.2
[M+HCOO]- 226.993901 150.0
[M+CH3COO]- 241.009551 148.4
[M+Na-2H]- 202.970366 138.3
[M]+ 181.99515142 138.7
[M]- 181.99624858 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