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]+ 167.03253 127.2
[M+Na]+ 189.01447 139.7
[M-H]- 165.01797 132.1
[M+NH4]+ 184.05907 152.3
[M+K]+ 204.98841 136.0
[M+H-H2O]+ 149.02251 122.1
[M+HCOO]- 211.02345 147.9
[M+CH3COO]- 225.03910 143.0
[M+Na-2H]- 186.99992 132.0
[M]+ 166.02470 130.5
[M]- 166.02580 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