CID 83489083

4-(4-bromo-1h-pyrazol-1-yl)-1lambda6-thiane-1,1-dione

Structural Information

Molecular Formula
C8H11BrN2O2S
SMILES
C1CS(=O)(=O)CCC1N2C=C(C=N2)Br
InChI
InChI=1S/C8H11BrN2O2S/c9-7-5-10-11(6-7)8-1-3-14(12,13)4-2-8/h5-6,8H,1-4H2
InChIKey
VWXKUVNQVOUBBA-UHFFFAOYSA-N
Compound name
4-(4-bromopyrazol-1-yl)thiane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

277.97247 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.97975 145.7
[M+Na]+ 300.96169 147.5
[M+NH4]+ 296.00629 151.2
[M+K]+ 316.93563 146.7
[M-H]- 276.96519 145.9
[M+Na-2H]- 298.94714 149.4
[M]+ 277.97192 145.2
[M]- 277.97302 145.2
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