CID 20242118

7-chloro-3-methylbenzo[b]thiophene

Structural Information

Molecular Formula
C9H7ClS
SMILES
CC1=CSC2=C1C=CC=C2Cl
InChI
InChI=1S/C9H7ClS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3
InChIKey
PIURQZBTTSWWOY-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

181.9957 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.002976 132.5
[M+Na]+ 204.984918 145.7
[M-H]- 180.988424 138.6
[M+NH4]+ 200.029523 157.8
[M+K]+ 220.958858 140.6
[M+H-H2O]+ 164.992960 129.1
[M+HCOO]- 226.993901 149.5
[M+CH3COO]- 241.009551 148.3
[M+Na-2H]- 202.970366 137.2
[M]+ 181.99515142 138.6
[M]- 181.99624858 138.6
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