CID 3300100

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

Structural Information

Molecular Formula
C17H16N2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2CO)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2OS/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-11,20H,12H2,1H3
InChIKey
AYMFMMQZOFFZDU-UHFFFAOYSA-N
Compound name
[3-(4-methylsulfanylphenyl)-1-phenylpyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.09833 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 167.5
[M+Na]+ 319.08755 177.3
[M-H]- 295.09105 174.3
[M+NH4]+ 314.13215 182.1
[M+K]+ 335.06149 170.7
[M+H-H2O]+ 279.09559 159.1
[M+HCOO]- 341.09653 184.4
[M+CH3COO]- 355.11218 179.1
[M+Na-2H]- 317.07300 168.1
[M]+ 296.09778 170.0
[M]- 296.09888 170.0
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.