CID 129984149

7-(chloromethyl)-3-methyl-1-benzothiophene

Structural Information

Molecular Formula
C10H9ClS
SMILES
CC1=CSC2=C(C=CC=C12)CCl
InChI
InChI=1S/C10H9ClS/c1-7-6-12-10-8(5-11)3-2-4-9(7)10/h2-4,6H,5H2,1H3
InChIKey
WFWKHZVGOYBOBT-UHFFFAOYSA-N
Compound name
7-(chloromethyl)-3-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.01135 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.018626 137.2
[M+Na]+ 219.000568 149.9
[M-H]- 195.004074 143.1
[M+NH4]+ 214.045173 161.9
[M+K]+ 234.974508 144.5
[M+H-H2O]+ 179.008610 133.5
[M+HCOO]- 241.009551 153.9
[M+CH3COO]- 255.025201 152.6
[M+Na-2H]- 216.986016 141.4
[M]+ 196.01080142 143.7
[M]- 196.01189858 143.7
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

No patent data available for this compound.