CID 91810940

1188233-96-6

Structural Information

Molecular Formula
C8H5BrClNS
SMILES
C1=CC2=C(C(=C1)Br)SC(=N2)CCl
InChI
InChI=1S/C8H5BrClNS/c9-5-2-1-3-6-8(5)12-7(4-10)11-6/h1-3H,4H2
InChIKey
NWCKKFUGAURTQN-UHFFFAOYSA-N
Compound name
7-bromo-2-(chloromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.90146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.90874 136.0
[M+Na]+ 283.89068 153.2
[M-H]- 259.89418 143.6
[M+NH4]+ 278.93528 160.5
[M+K]+ 299.86462 139.9
[M+H-H2O]+ 243.89872 138.2
[M+HCOO]- 305.89966 150.4
[M+CH3COO]- 319.91531 153.2
[M+Na-2H]- 281.87613 143.1
[M]+ 260.90091 160.6
[M]- 260.90201 160.6
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

No patent data available for this compound.