CID 59726262

Refchem:535911

Structural Information

Molecular Formula
C9H7FS
SMILES
CC1=C(C=CC2=C1C=CS2)F
InChI
InChI=1S/C9H7FS/c1-6-7-4-5-11-9(7)3-2-8(6)10/h2-5H,1H3
InChIKey
OQOUXIZQZVYXIX-UHFFFAOYSA-N
Compound name
5-fluoro-4-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

166.02525 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.032526 127.2
[M+Na]+ 189.014468 139.7
[M-H]- 165.017974 132.1
[M+NH4]+ 184.059073 152.3
[M+K]+ 204.988408 136.0
[M+H-H2O]+ 149.022510 122.1
[M+HCOO]- 211.023451 147.9
[M+CH3COO]- 225.039101 143.0
[M+Na-2H]- 186.999916 132.0
[M]+ 166.02470142 130.5
[M]- 166.02579858 130.5
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