CID 3746575

(1-(4-methylphenyl)-3-(4-(methylthio)phenyl)-1h-pyrazol-4-yl)methanol

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 172.0
[M+Na]+ 333.10320 182.2
[M-H]- 309.10670 179.0
[M+NH4]+ 328.14780 186.4
[M+K]+ 349.07714 175.4
[M+H-H2O]+ 293.11124 163.7
[M+HCOO]- 355.11218 188.6
[M+CH3COO]- 369.12783 183.5
[M+Na-2H]- 331.08865 171.5
[M]+ 310.11343 175.4
[M]- 310.11453 175.4
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.