CID 12623869

4-methoxy-benzo(b)thiophene

Structural Information

Molecular Formula
C9H8OS
SMILES
COC1=C2C=CSC2=CC=C1
InChI
InChI=1S/C9H8OS/c1-10-8-3-2-4-9-7(8)5-6-11-9/h2-6H,1H3
InChIKey
YPOBRGLUEDOCKJ-UHFFFAOYSA-N
Compound name
4-methoxy-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

234
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 129.4
[M+Na]+ 187.01881 140.9
[M-H]- 163.02231 135.4
[M+NH4]+ 182.06341 154.3
[M+K]+ 202.99275 138.1
[M+H-H2O]+ 147.02685 124.9
[M+HCOO]- 209.02779 151.4
[M+CH3COO]- 223.04344 145.2
[M+Na-2H]- 185.00426 135.4
[M]+ 164.02904 134.8
[M]- 164.03014 134.8
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