CID 21826448

41713-63-7

Structural Information

Molecular Formula
C8H8BrNO2S
SMILES
CN1C2=C(CS1(=O)=O)C=C(C=C2)Br
InChI
InChI=1S/C8H8BrNO2S/c1-10-8-3-2-7(9)4-6(8)5-13(10,11)12/h2-4H,5H2,1H3
InChIKey
ISRBBEYZNYCVDE-UHFFFAOYSA-N
Compound name
5-bromo-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

260.94592 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.95320 135.4
[M+Na]+ 283.93514 151.4
[M-H]- 259.93864 142.8
[M+NH4]+ 278.97974 160.7
[M+K]+ 299.90908 140.1
[M+H-H2O]+ 243.94318 137.7
[M+HCOO]- 305.94412 152.2
[M+CH3COO]- 319.95977 188.1
[M+Na-2H]- 281.92059 142.2
[M]+ 260.94537 157.9
[M]- 260.94647 157.9
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