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

71
Patents

216.95609 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.96337 131.6
[M+Na]+ 239.94531 144.7
[M-H]- 215.94881 138.0
[M+NH4]+ 234.98991 156.4
[M+K]+ 255.91925 134.0
[M+H-H2O]+ 199.95335 133.1
[M+HCOO]- 261.95429 146.8
[M+CH3COO]- 275.96994 147.6
[M+Na-2H]- 237.93076 137.5
[M]+ 216.95554 150.0
[M]- 216.95664 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