CID 4658223

618098-86-5

Structural Information

Molecular Formula
C17H14N2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2OS/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-12H,1H3
InChIKey
KTHOMCBLLKUVDD-UHFFFAOYSA-N
Compound name
3-(4-methylsulfanylphenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.08267 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08995 167.2
[M+Na]+ 317.07189 177.8
[M-H]- 293.07539 175.4
[M+NH4]+ 312.11649 182.6
[M+K]+ 333.04583 171.4
[M+H-H2O]+ 277.07993 158.5
[M+HCOO]- 339.08087 185.8
[M+CH3COO]- 353.09652 179.5
[M+Na-2H]- 315.05734 168.1
[M]+ 294.08212 170.8
[M]- 294.08322 170.8
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

patents stripe