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 140.5
[M+Na]+ 300.96169 153.8
[M-H]- 276.96519 148.0
[M+NH4]+ 296.00629 162.4
[M+K]+ 316.93563 143.0
[M+H-H2O]+ 260.96973 141.4
[M+HCOO]- 322.97067 155.2
[M+CH3COO]- 336.98632 188.6
[M+Na-2H]- 298.94714 145.3
[M]+ 277.97192 159.3
[M]- 277.97302 159.3
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