CID 61057040

3-(4-bromo-1h-pyrazol-1-yl)-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula
C7H9BrN2O2S
SMILES
C1CS(=O)(=O)CC1N2C=C(C=N2)Br
InChI
InChI=1S/C7H9BrN2O2S/c8-6-3-9-10(4-6)7-1-2-13(11,12)5-7/h3-4,7H,1-2,5H2
InChIKey
GFGDISVSWGFSKS-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.95682 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.96410 138.6
[M+Na]+ 286.94604 153.6
[M-H]- 262.94954 147.0
[M+NH4]+ 281.99064 162.9
[M+K]+ 302.91998 143.4
[M+H-H2O]+ 246.95408 140.2
[M+HCOO]- 308.95502 155.8
[M+CH3COO]- 322.97067 155.1
[M+Na-2H]- 284.93149 142.4
[M]+ 263.95627 159.2
[M]- 263.95737 159.2
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

No patent data available for this compound.