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 176.2
[M+Na]+ 371.03915 188.2
[M-H]- 347.04265 182.1
[M+NH4]+ 366.08375 190.1
[M+K]+ 387.01309 179.8
[M+H-H2O]+ 331.04719 167.6
[M+HCOO]- 393.04813 187.3
[M+CH3COO]- 407.06378 187.4
[M+Na-2H]- 369.02460 174.4
[M]+ 348.04938 180.7
[M]- 348.05048 180.7
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.