CID 9969356

Schembl5641863

Structural Information

Molecular Formula
C21H24FN3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=NN2C(C)C)C)CC3=C(C=NC=C3)F)C
InChI
InChI=1S/C21H24FN3S/c1-13(2)25-21(26-18-9-14(3)8-15(4)10-18)19(16(5)24-25)11-17-6-7-23-12-20(17)22/h6-10,12-13H,11H2,1-5H3
InChIKey
UYVYBZPOAAITRW-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

369.1675 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.17478 188.2
[M+Na]+ 392.15672 199.1
[M-H]- 368.16022 194.1
[M+NH4]+ 387.20132 200.0
[M+K]+ 408.13066 191.6
[M+H-H2O]+ 352.16476 178.0
[M+HCOO]- 414.16570 201.5
[M+CH3COO]- 428.18135 198.5
[M+Na-2H]- 390.14217 183.3
[M]+ 369.16695 192.7
[M]- 369.16805 192.7
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

patents stripe