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]+ 197.01863 137.2
[M+Na]+ 219.00057 149.9
[M-H]- 195.00407 143.1
[M+NH4]+ 214.04517 161.9
[M+K]+ 234.97451 144.5
[M+H-H2O]+ 179.00861 133.5
[M+HCOO]- 241.00955 153.9
[M+CH3COO]- 255.02520 152.6
[M+Na-2H]- 216.98602 141.4
[M]+ 196.01080 143.7
[M]- 196.01190 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.