CID 2781260

6-bromo-4,5-dimethyl-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C8H7BrN2S
SMILES
CC1=C(C2=NSN=C2C=C1Br)C
InChI
InChI=1S/C8H7BrN2S/c1-4-5(2)8-7(3-6(4)9)10-12-11-8/h3H,1-2H3
InChIKey
GSQBGCGYACPACL-UHFFFAOYSA-N
Compound name
6-bromo-4,5-dimethyl-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

241.95132 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.95860 132.7
[M+Na]+ 264.94054 149.9
[M-H]- 240.94404 139.4
[M+NH4]+ 259.98514 156.2
[M+K]+ 280.91448 138.2
[M+H-H2O]+ 224.94858 133.8
[M+HCOO]- 286.94952 150.4
[M+CH3COO]- 300.96517 150.0
[M+Na-2H]- 262.92599 139.6
[M]+ 241.95077 156.6
[M]- 241.95187 156.6
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