CID 155821994

2490398-62-2

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
C1COCCC1N2C(=CC=N2)S(=O)O
InChI
InChI=1S/C8H12N2O3S/c11-14(12)8-1-4-9-10(8)7-2-5-13-6-3-7/h1,4,7H,2-3,5-6H2,(H,11,12)
InChIKey
LPUBWEQEFLFQLB-UHFFFAOYSA-N
Compound name
2-(oxan-4-yl)pyrazole-3-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.05687 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.064146 144.0
[M+Na]+ 239.046088 151.0
[M-H]- 215.049594 147.3
[M+NH4]+ 234.090693 159.9
[M+K]+ 255.020028 149.9
[M+H-H2O]+ 199.054130 137.2
[M+HCOO]- 261.055071 156.9
[M+CH3COO]- 275.070721 179.0
[M+Na-2H]- 237.031536 145.0
[M]+ 216.05632142 143.0
[M]- 216.05741858 143.0
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.