CID 129965269

2-bromo-5-fluoro-4-methyl-1,3-benzothiazole

Structural Information

Molecular Formula
C8H5BrFNS
SMILES
CC1=C(C=CC2=C1N=C(S2)Br)F
InChI
InChI=1S/C8H5BrFNS/c1-4-5(10)2-3-6-7(4)11-8(9)12-6/h2-3H,1H3
InChIKey
PTEPNZCNUBCBQG-UHFFFAOYSA-N
Compound name
2-bromo-5-fluoro-4-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.93102 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.938296 133.2
[M+Na]+ 267.920238 150.4
[M-H]- 243.923744 139.9
[M+NH4]+ 262.964843 157.8
[M+K]+ 283.894178 138.3
[M+H-H2O]+ 227.928280 134.0
[M+HCOO]- 289.929221 151.1
[M+CH3COO]- 303.944871 150.5
[M+Na-2H]- 265.905686 139.5
[M]+ 244.93047142 155.6
[M]- 244.93156858 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