CID 3840525

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

Structural Information

Molecular Formula
C17H14ClFN2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2CO)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H14ClFN2OS/c1-23-14-5-2-11(3-6-14)17-12(10-22)9-21(20-17)13-4-7-16(19)15(18)8-13/h2-9,22H,10H2,1H3
InChIKey
NKUKPDULGHDUDY-UHFFFAOYSA-N
Compound name
[1-(3-chloro-4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.04993 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05721 179.2
[M+Na]+ 371.03915 194.9
[M+NH4]+ 366.08375 187.3
[M+K]+ 387.01309 185.7
[M-H]- 347.04265 183.3
[M+Na-2H]- 369.02460 187.4
[M]+ 348.04938 183.5
[M]- 348.05048 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.