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]+ 309.090346 169.3
[M+Na]+ 331.072288 179.4
[M-H]- 307.075794 174.7
[M+NH4]+ 326.116893 184.2
[M+K]+ 347.046228 176.0
[M+H-H2O]+ 291.080330 162.2
[M+HCOO]- 353.081271 185.7
[M+CH3COO]- 367.096921 200.8
[M+Na-2H]- 329.057736 169.8
[M]+ 308.08252142 176.1
[M]- 308.08361858 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.