CID 165472266

En300-1114901

Structural Information

Molecular Formula
C7H10N2O4S
SMILES
COC(=O)CN1C=C(C=N1)S(=O)(=O)C
InChI
InChI=1S/C7H10N2O4S/c1-13-7(10)5-9-4-6(3-8-9)14(2,11)12/h3-4H,5H2,1-2H3
InChIKey
RHDMYJPUARTWGF-UHFFFAOYSA-N
Compound name
methyl 2-(4-methylsulfonylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.03613 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04341 144.5
[M+Na]+ 241.02535 154.5
[M-H]- 217.02885 146.5
[M+NH4]+ 236.06995 162.8
[M+K]+ 256.99929 153.3
[M+H-H2O]+ 201.03339 138.5
[M+HCOO]- 263.03433 161.5
[M+CH3COO]- 277.04998 181.8
[M+Na-2H]- 239.01080 147.0
[M]+ 218.03558 150.4
[M]- 218.03668 150.4
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.