CID 9855919

2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole

Structural Information

Molecular Formula
C7H8BrNS
SMILES
C1CCC2=C(C1)N=C(S2)Br
InChI
InChI=1S/C7H8BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2
InChIKey
ZOKVOUATOUMFEK-UHFFFAOYSA-N
Compound name
2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

216.95609 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.963366 131.6
[M+Na]+ 239.945308 144.7
[M-H]- 215.948814 138.0
[M+NH4]+ 234.989913 156.4
[M+K]+ 255.919248 134.0
[M+H-H2O]+ 199.953350 133.1
[M+HCOO]- 261.954291 146.8
[M+CH3COO]- 275.969941 147.6
[M+Na-2H]- 237.930756 137.5
[M]+ 216.95554142 150.0
[M]- 216.95663858 150.0
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