CID 14204204

110704-49-9

Structural Information

Molecular Formula
C8H5BrClNS
SMILES
C1=CC2=C(C=C1Br)N=C(S2)CCl
InChI
InChI=1S/C8H5BrClNS/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4H2
InChIKey
XKSOYDLJFUNDMD-UHFFFAOYSA-N
Compound name
5-bromo-2-(chloromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

260.90146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.908736 136.0
[M+Na]+ 283.890678 153.2
[M-H]- 259.894184 143.6
[M+NH4]+ 278.935283 160.5
[M+K]+ 299.864618 139.9
[M+H-H2O]+ 243.898720 138.2
[M+HCOO]- 305.899661 150.4
[M+CH3COO]- 319.915311 153.2
[M+Na-2H]- 281.876126 143.1
[M]+ 260.90091142 160.6
[M]- 260.90200858 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

patents stripe