CID 70952

2-methylbenzo[b]thiophene

Structural Information

Molecular Formula
C9H8S
SMILES
CC1=CC2=CC=CC=C2S1
InChI
InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
InChIKey
BLZKSRBAQDZAIX-UHFFFAOYSA-N
Compound name
2-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4114
Patents

148.03467 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04195 125.5
[M+Na]+ 171.02389 137.2
[M-H]- 147.02739 131.5
[M+NH4]+ 166.06849 151.1
[M+K]+ 186.99783 133.9
[M+H-H2O]+ 131.03193 121.2
[M+HCOO]- 193.03287 147.3
[M+CH3COO]- 207.04852 141.5
[M+Na-2H]- 169.00934 131.5
[M]+ 148.03412 129.5
[M]- 148.03522 129.5
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