CID 3746575

618383-33-8

Structural Information

Molecular Formula
C18H18N2OS
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)SC)CO
InChI
InChI=1S/C18H18N2OS/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/h3-11,21H,12H2,1-2H3
InChIKey
DKPFBFMPFSENPA-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.11398 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12126 173.1
[M+Na]+ 333.10320 188.8
[M+NH4]+ 328.14780 181.8
[M+K]+ 349.07714 179.9
[M-H]- 309.10670 178.8
[M+Na-2H]- 331.08865 182.3
[M]+ 310.11343 177.6
[M]- 310.11453 177.6
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.