CID 9924802

Schembl5642881

Structural Information

Molecular Formula
C20H22FN3S
SMILES
CC1=CC(=CC=C1)SC2=C(C(=NN2C(C)C)C)CC3=C(C=NC=C3)F
InChI
InChI=1S/C20H22FN3S/c1-13(2)24-20(25-17-7-5-6-14(3)10-17)18(15(4)23-24)11-16-8-9-22-12-19(16)21/h5-10,12-13H,11H2,1-4H3
InChIKey
RFPKTPQOUWUSNE-UHFFFAOYSA-N
Compound name
3-fluoro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

355.15186 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15914 183.9
[M+Na]+ 378.14108 194.3
[M-H]- 354.14458 189.5
[M+NH4]+ 373.18568 195.9
[M+K]+ 394.11502 187.0
[M+H-H2O]+ 338.14912 173.5
[M+HCOO]- 400.15006 197.5
[M+CH3COO]- 414.16571 194.2
[M+Na-2H]- 376.12653 180.2
[M]+ 355.15131 187.6
[M]- 355.15241 187.6
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

patents stripe