CID 164035

117378-01-5

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2)C)SC
InChI
InChI=1S/C14H16N2O2S/c1-4-18-14(17)12-9-15-16(13(12)19-3)11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3
InChIKey
SHRLBQOVPXHAJZ-UHFFFAOYSA-N
Compound name
ethyl 1-(3-methylphenyl)-5-methylsulfanylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09326 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.100536 162.6
[M+Na]+ 299.082478 172.4
[M-H]- 275.085984 167.7
[M+NH4]+ 294.127083 179.1
[M+K]+ 315.056418 168.6
[M+H-H2O]+ 259.090520 154.9
[M+HCOO]- 321.091461 179.8
[M+CH3COO]- 335.107111 197.7
[M+Na-2H]- 297.067926 161.7
[M]+ 276.09271142 168.5
[M]- 276.09380858 168.5
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.