CID 15324807

3808-40-0

Structural Information

Molecular Formula
C9H8OS
SMILES
CC1=CSC2=C1C=CC=C2O
InChI
InChI=1S/C9H8OS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5,10H,1H3
InChIKey
CCOSNPSCMBHESX-UHFFFAOYSA-N
Compound name
3-methyl-1-benzothiophen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

164.02959 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03687 129.1
[M+Na]+ 187.01881 141.1
[M-H]- 163.02231 134.0
[M+NH4]+ 182.06341 153.6
[M+K]+ 202.99275 137.3
[M+H-H2O]+ 147.02685 125.1
[M+HCOO]- 209.02779 149.6
[M+CH3COO]- 223.04344 144.6
[M+Na-2H]- 185.00426 134.1
[M]+ 164.02904 133.0
[M]- 164.03014 133.0
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