CID 10177263

Schembl5640976

Structural Information

Molecular Formula
C20H22ClN3S
SMILES
CC1=CC(=CC=C1)SC2=C(C(=NN2C(C)C)C)CC3=C(C=NC=C3)Cl
InChI
InChI=1S/C20H22ClN3S/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
JPVDHVQXTLFVFZ-UHFFFAOYSA-N
Compound name
3-chloro-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

11
Patents

371.12228 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12956 187.5
[M+Na]+ 394.11150 198.4
[M-H]- 370.11500 194.3
[M+NH4]+ 389.15610 199.8
[M+K]+ 410.08544 190.4
[M+H-H2O]+ 354.11954 178.3
[M+HCOO]- 416.12048 197.5
[M+CH3COO]- 430.13613 197.9
[M+Na-2H]- 392.09695 183.9
[M]+ 371.12173 194.1
[M]- 371.12283 194.1
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