CID 164036

117378-04-8

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2)C)S(=O)(=O)C
InChI
InChI=1S/C14H16N2O4S/c1-4-20-14(17)12-9-15-16(13(12)21(3,18)19)11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3
InChIKey
BNNQDLLALJEUMD-UHFFFAOYSA-N
Compound name
ethyl 1-(3-methylphenyl)-5-methylsulfonylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.08307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 169.3
[M+Na]+ 331.07229 179.4
[M-H]- 307.07579 174.7
[M+NH4]+ 326.11689 184.2
[M+K]+ 347.04623 176.0
[M+H-H2O]+ 291.08033 162.2
[M+HCOO]- 353.08127 185.7
[M+CH3COO]- 367.09692 200.8
[M+Na-2H]- 329.05774 169.8
[M]+ 308.08252 176.1
[M]- 308.08362 176.1
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.