CID 73817

3-methylbenzo[b]thiophene

Structural Information

Molecular Formula
C9H8S
SMILES
CC1=CSC2=CC=CC=C12
InChI
InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKey
SEBRPHZZSLCDRQ-UHFFFAOYSA-N
Compound name
3-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2501
Patents

148.03467 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.041946 125.5
[M+Na]+ 171.023888 137.2
[M-H]- 147.027394 131.5
[M+NH4]+ 166.068493 151.1
[M+K]+ 186.997828 133.9
[M+H-H2O]+ 131.031930 121.2
[M+HCOO]- 193.032871 147.3
[M+CH3COO]- 207.048521 141.5
[M+Na-2H]- 169.009336 131.5
[M]+ 148.03412142 129.5
[M]- 148.03521858 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