CID 12575560

3-methylbenzo[b]thiophen-5-ol

Structural Information

Molecular Formula
C9H8OS
SMILES
CC1=CSC2=C1C=C(C=C2)O
InChI
InChI=1S/C9H8OS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,10H,1H3
InChIKey
PCIMCTLCAPRUCC-UHFFFAOYSA-N
Compound name
3-methyl-1-benzothiophen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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

No literature data available for this compound.

Patent stripe

patents stripe