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]+ 264.964096 138.6
[M+Na]+ 286.946038 153.6
[M-H]- 262.949544 147.0
[M+NH4]+ 281.990643 162.9
[M+K]+ 302.919978 143.4
[M+H-H2O]+ 246.954080 140.2
[M+HCOO]- 308.955021 155.8
[M+CH3COO]- 322.970671 155.1
[M+Na-2H]- 284.931486 142.4
[M]+ 263.95627142 159.2
[M]- 263.95736858 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.