CID 597437

5-fluoro-2-methylbenzothiazole

Structural Information

Molecular Formula
C8H6FNS
SMILES
CC1=NC2=C(S1)C=CC(=C2)F
InChI
InChI=1S/C8H6FNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey
LDBFGRGBYVULTJ-UHFFFAOYSA-N
Compound name
5-fluoro-2-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

244
Patents

167.0205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02778 126.9
[M+Na]+ 190.00972 139.9
[M-H]- 166.01322 130.5
[M+NH4]+ 185.05432 150.6
[M+K]+ 205.98366 136.3
[M+H-H2O]+ 150.01776 121.0
[M+HCOO]- 212.01870 146.6
[M+CH3COO]- 226.03435 142.4
[M+Na-2H]- 187.99517 132.0
[M]+ 167.01995 130.3
[M]- 167.02105 130.3
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