CID 2106578

957014-27-6

Structural Information

Molecular Formula
C18H16N2OS
SMILES
CCSC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16N2OS/c1-2-22-17-10-8-14(9-11-17)18-15(13-21)12-20(19-18)16-6-4-3-5-7-16/h3-13H,2H2,1H3
InChIKey
VKGVBUPMCCGOTA-UHFFFAOYSA-N
Compound name
3-(4-ethylsulfanylphenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.09833 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10561 171.9
[M+Na]+ 331.08755 187.8
[M+NH4]+ 326.13215 180.7
[M+K]+ 347.06149 178.4
[M-H]- 307.09105 177.8
[M+Na-2H]- 329.07300 181.9
[M]+ 308.09778 176.5
[M]- 308.09888 176.5
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.