CID 332746

7-bromo-4-(hydroxy(oxido)amino)-5-methyl-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H4BrN3O2S
SMILES
CC1=C(C2=NSN=C2C(=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrN3O2S/c1-3-2-4(8)5-6(10-14-9-5)7(3)11(12)13/h2H,1H3
InChIKey
HUMWHYXXWVTAQW-UHFFFAOYSA-N
Compound name
7-bromo-5-methyl-4-nitro-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.92075 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.92803 138.4
[M+Na]+ 295.90997 153.6
[M-H]- 271.91347 145.1
[M+NH4]+ 290.95457 159.3
[M+K]+ 311.88391 138.3
[M+H-H2O]+ 255.91801 142.8
[M+HCOO]- 317.91895 157.1
[M+CH3COO]- 331.93460 186.7
[M+Na-2H]- 293.89542 147.5
[M]+ 272.92020 160.5
[M]- 272.92130 160.5
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.