CID 54595895

Methyl 2-[4-(chlorosulfonyl)-1h-pyrazol-1-yl]acetate

Structural Information

Molecular Formula
C6H7ClN2O4S
SMILES
COC(=O)CN1C=C(C=N1)S(=O)(=O)Cl
InChI
InChI=1S/C6H7ClN2O4S/c1-13-6(10)4-9-3-5(2-8-9)14(7,11)12/h2-3H,4H2,1H3
InChIKey
DJQKZAQYLQCERZ-UHFFFAOYSA-N
Compound name
methyl 2-(4-chlorosulfonylpyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.9815 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.98878 145.4
[M+Na]+ 260.97072 156.3
[M-H]- 236.97422 147.6
[M+NH4]+ 256.01532 163.7
[M+K]+ 276.94466 153.7
[M+H-H2O]+ 220.97876 140.2
[M+HCOO]- 282.97970 158.1
[M+CH3COO]- 296.99535 182.6
[M+Na-2H]- 258.95617 148.0
[M]+ 237.98095 152.5
[M]- 237.98205 152.5
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.