CID 17244948

681126-45-4

Structural Information

Molecular Formula
C8H7BrN2S
SMILES
CC1=CC(=CC2=C1N=C(S2)N)Br
InChI
InChI=1S/C8H7BrN2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
InChIKey
CQNDRYGENLEDAA-UHFFFAOYSA-N
Compound name
6-bromo-4-methyl-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

46
Patents

241.95132 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.958596 134.3
[M+Na]+ 264.940538 150.3
[M-H]- 240.944044 141.5
[M+NH4]+ 259.985143 158.2
[M+K]+ 280.914478 137.8
[M+H-H2O]+ 224.948580 135.0
[M+HCOO]- 286.949521 153.2
[M+CH3COO]- 300.965171 151.1
[M+Na-2H]- 262.925986 140.6
[M]+ 241.95077142 155.9
[M]- 241.95186858 155.9
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