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]+ 325.100536 175.2
[M+Na]+ 347.082478 185.8
[M-H]- 323.085984 183.6
[M+NH4]+ 342.127083 189.4
[M+K]+ 363.056418 179.9
[M+H-H2O]+ 307.090520 166.3
[M+HCOO]- 369.091461 193.6
[M+CH3COO]- 383.107111 187.1
[M+Na-2H]- 345.067926 175.0
[M]+ 324.09271142 180.9
[M]- 324.09380858 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.