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]+ 277.10054 162.6
[M+Na]+ 299.08248 172.4
[M-H]- 275.08598 167.7
[M+NH4]+ 294.12708 179.1
[M+K]+ 315.05642 168.6
[M+H-H2O]+ 259.09052 154.9
[M+HCOO]- 321.09146 179.8
[M+CH3COO]- 335.10711 197.7
[M+Na-2H]- 297.06793 161.7
[M]+ 276.09271 168.5
[M]- 276.09381 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.