CID 93148

Benzothiazole, 2-[(tribromomethyl)sulfonyl]-

Structural Information

Molecular Formula
C8H4Br3NO2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)C(Br)(Br)Br
InChI
InChI=1S/C8H4Br3NO2S2/c9-8(10,11)16(13,14)7-12-5-3-1-2-4-6(5)15-7/h1-4H
InChIKey
NREKJIIPVVKRNO-UHFFFAOYSA-N
Compound name
2-(tribromomethylsulfonyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1478
Patents

446.72336 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.73064 131.5
[M+Na]+ 469.71258 143.3
[M-H]- 445.71608 138.3
[M+NH4]+ 464.75718 146.9
[M+K]+ 485.68652 127.9
[M+H-H2O]+ 429.72062 148.6
[M+HCOO]- 491.72156 137.1
[M+CH3COO]- 505.73721 223.7
[M+Na-2H]- 467.69803 139.6
[M]+ 446.72281 175.1
[M]- 446.72391 175.1
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