CID 2776286

4-(bromomethyl)-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H5BrN2S
SMILES
C1=CC2=NSN=C2C(=C1)CBr
InChI
InChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
InChIKey
QKHNCECWIKLSSV-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

227.93568 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.94296 128.4
[M+Na]+ 250.92490 144.5
[M-H]- 226.92840 134.6
[M+NH4]+ 245.96950 151.9
[M+K]+ 266.89884 133.2
[M+H-H2O]+ 210.93294 129.4
[M+HCOO]- 272.93388 146.6
[M+CH3COO]- 286.94953 145.5
[M+Na-2H]- 248.91035 137.1
[M]+ 227.93513 151.3
[M]- 227.93623 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe