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 167.5
[M+Na]+ 317.07189 183.6
[M+NH4]+ 312.11649 176.4
[M+K]+ 333.04583 174.4
[M-H]- 293.07539 173.4
[M+Na-2H]- 315.05734 177.7
[M]+ 294.08212 172.2
[M]- 294.08322 172.2
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