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]+ 165.036866 129.1
[M+Na]+ 187.018808 141.1
[M-H]- 163.022314 134.0
[M+NH4]+ 182.063413 153.6
[M+K]+ 202.992748 137.3
[M+H-H2O]+ 147.026850 125.1
[M+HCOO]- 209.027791 149.6
[M+CH3COO]- 223.043441 144.6
[M+Na-2H]- 185.004256 134.1
[M]+ 164.02904142 133.0
[M]- 164.03013858 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