CID 59857491

6-bromo-4-fluoro-2-methyl-1,3-benzothiazole

Structural Information

Molecular Formula
C8H5BrFNS
SMILES
CC1=NC2=C(C=C(C=C2S1)Br)F
InChI
InChI=1S/C8H5BrFNS/c1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-3H,1H3
InChIKey
BRJHPBPSYPUGCM-UHFFFAOYSA-N
Compound name
6-bromo-4-fluoro-2-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

244.93102 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93830 133.2
[M+Na]+ 267.92024 150.4
[M-H]- 243.92374 139.9
[M+NH4]+ 262.96484 157.8
[M+K]+ 283.89418 138.3
[M+H-H2O]+ 227.92828 134.0
[M+HCOO]- 289.92922 151.1
[M+CH3COO]- 303.94487 150.5
[M+Na-2H]- 265.90569 139.5
[M]+ 244.93047 155.6
[M]- 244.93157 155.6
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