CID 3725091

618101-66-9

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
COC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)SC)C=O
InChI
InChI=1S/C18H16N2O2S/c1-22-16-7-5-15(6-8-16)20-11-14(12-21)18(19-20)13-3-9-17(23-2)10-4-13/h3-12H,1-2H3
InChIKey
XEMPTLCAULEQIT-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.09326 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10054 175.2
[M+Na]+ 347.08248 185.8
[M-H]- 323.08598 183.6
[M+NH4]+ 342.12708 189.4
[M+K]+ 363.05642 179.9
[M+H-H2O]+ 307.09052 166.3
[M+HCOO]- 369.09146 193.6
[M+CH3COO]- 383.10711 187.1
[M+Na-2H]- 345.06793 175.0
[M]+ 324.09271 180.9
[M]- 324.09381 180.9
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.