CID 3866647

618098-90-1

Structural Information

Molecular Formula
C18H16N2OS
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)SC)C=O
InChI
InChI=1S/C18H16N2OS/c1-13-3-7-16(8-4-13)20-11-15(12-21)18(19-20)14-5-9-17(22-2)10-6-14/h3-12H,1-2H3
InChIKey
PLZJJYANFJOHMY-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)pyrazole-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 172.4
[M+Na]+ 331.08755 188.6
[M+NH4]+ 326.13215 181.1
[M+K]+ 347.06149 179.4
[M-H]- 307.09105 178.3
[M+Na-2H]- 329.07300 182.1
[M]+ 308.09778 177.1
[M]- 308.09888 177.1
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.