CID 10540996

62473-92-1

Structural Information

Molecular Formula
C7H4BrNO3S
SMILES
C1=CC2=C(C=C1Br)S(=O)(=O)NC2=O
InChI
InChI=1S/C7H4BrNO3S/c8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-3H,(H,9,10)
InChIKey
CNDPIUXFHSMKMG-UHFFFAOYSA-N
Compound name
6-bromo-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

260.90952 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.91680 133.5
[M+Na]+ 283.89874 149.4
[M-H]- 259.90224 139.7
[M+NH4]+ 278.94334 157.9
[M+K]+ 299.87268 137.4
[M+H-H2O]+ 243.90678 136.1
[M+HCOO]- 305.90772 149.5
[M+CH3COO]- 319.92337 184.1
[M+Na-2H]- 281.88419 140.6
[M]+ 260.90897 154.7
[M]- 260.91007 154.7
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