CID 241862

7248-71-7

Structural Information

Molecular Formula
C9H8BrNO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCBr
InChI
InChI=1S/C9H8BrNO3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,5-6H2
InChIKey
OMJAARPWSSQDRF-UHFFFAOYSA-N
Compound name
2-(2-bromoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

288.94083 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.94811 141.5
[M+Na]+ 311.93005 157.0
[M-H]- 287.93355 148.6
[M+NH4]+ 306.97465 165.5
[M+K]+ 327.90399 145.4
[M+H-H2O]+ 271.93809 143.5
[M+HCOO]- 333.93903 158.3
[M+CH3COO]- 347.95468 192.0
[M+Na-2H]- 309.91550 148.1
[M]+ 288.94028 165.0
[M]- 288.94138 165.0
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