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]+ 238.988776 145.4
[M+Na]+ 260.970718 156.3
[M-H]- 236.974224 147.6
[M+NH4]+ 256.015323 163.7
[M+K]+ 276.944658 153.7
[M+H-H2O]+ 220.978760 140.2
[M+HCOO]- 282.979701 158.1
[M+CH3COO]- 296.995351 182.6
[M+Na-2H]- 258.956166 148.0
[M]+ 237.98095142 152.5
[M]- 237.98204858 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.