CID 3736526

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

Structural Information

Molecular Formula
C17H15ClN2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2CO)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN2OS/c1-22-16-8-2-12(3-9-16)17-13(11-21)10-20(19-17)15-6-4-14(18)5-7-15/h2-10,21H,11H2,1H3
InChIKey
PSNUDGLEAOHRRU-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.05936 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06664 174.1
[M+Na]+ 353.04858 185.3
[M-H]- 329.05208 181.1
[M+NH4]+ 348.09318 188.5
[M+K]+ 369.02252 177.4
[M+H-H2O]+ 313.05662 166.3
[M+HCOO]- 375.05756 186.3
[M+CH3COO]- 389.07321 185.6
[M+Na-2H]- 351.03403 173.5
[M]+ 330.05881 179.1
[M]- 330.05991 179.1
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.