CID 70654953

1352152-68-1

Structural Information

Molecular Formula
C7H6BrNO2S
SMILES
C1C2=C(C=CC(=C2)Br)S(=O)(=O)N1
InChI
InChI=1S/C7H6BrNO2S/c8-6-1-2-7-5(3-6)4-9-12(7,10)11/h1-3,9H,4H2
InChIKey
DRTPDJJQGWIEFA-UHFFFAOYSA-N
Compound name
5-bromo-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

246.93027 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.937546 132.6
[M+Na]+ 269.919488 147.8
[M-H]- 245.922994 138.5
[M+NH4]+ 264.964093 157.6
[M+K]+ 285.893428 135.9
[M+H-H2O]+ 229.927530 135.1
[M+HCOO]- 291.928471 148.4
[M+CH3COO]- 305.944121 148.9
[M+Na-2H]- 267.904936 140.1
[M]+ 246.92972142 152.8
[M]- 246.93081858 152.8
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