CID 3300100

618383-30-5

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]+ 297.105606 167.5
[M+Na]+ 319.087548 177.3
[M-H]- 295.091054 174.3
[M+NH4]+ 314.132153 182.1
[M+K]+ 335.061488 170.7
[M+H-H2O]+ 279.095590 159.1
[M+HCOO]- 341.096531 184.4
[M+CH3COO]- 355.112181 179.1
[M+Na-2H]- 317.072996 168.1
[M]+ 296.09778142 170.0
[M]- 296.09887858 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.