CID 91927

55911-06-3

Structural Information

Molecular Formula
C7H4BrN3O2S
SMILES
C1=C(C=C(C2=C1SC(=N2)N)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrN3O2S/c8-4-1-3(11(12)13)2-5-6(4)10-7(9)14-5/h1-2H,(H2,9,10)
InChIKey
OMGJONBPODTMNV-UHFFFAOYSA-N
Compound name
4-bromo-6-nitro-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

272.92075 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.92803 139.0
[M+Na]+ 295.90997 153.0
[M-H]- 271.91347 146.0
[M+NH4]+ 290.95457 160.2
[M+K]+ 311.88391 136.9
[M+H-H2O]+ 255.91801 142.9
[M+HCOO]- 317.91895 158.9
[M+CH3COO]- 331.93460 187.8
[M+Na-2H]- 293.89542 147.5
[M]+ 272.92020 158.8
[M]- 272.92130 158.8
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