CID 105509117

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

Structural Information

Molecular Formula
C6H7BrN2O2S
SMILES
C1C(CS1(=O)=O)N2C=C(C=N2)Br
InChI
InChI=1S/C6H7BrN2O2S/c7-5-1-8-9(2-5)6-3-12(10,11)4-6/h1-2,6H,3-4H2
InChIKey
VANBURNMRBMWJG-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)thietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.94116 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.948436 120.5
[M+Na]+ 272.930378 133.6
[M-H]- 248.933884 128.3
[M+NH4]+ 267.974983 137.4
[M+K]+ 288.904318 126.1
[M+H-H2O]+ 232.938420 117.1
[M+HCOO]- 294.939361 136.7
[M+CH3COO]- 308.955011 187.6
[M+Na-2H]- 270.915826 127.0
[M]+ 249.94061142 149.4
[M]- 249.94170858 149.4
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.