CID 10134709

Schembl5643098

Structural Information

Molecular Formula
C21H24ClN3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=NN2C(C)C)C)CC3=C(C=NC=C3)Cl)C
InChI
InChI=1S/C21H24ClN3S/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
HQBXJVUFAGWDFF-UHFFFAOYSA-N
Compound name
3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

385.13794 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14522 191.9
[M+Na]+ 408.12716 203.1
[M-H]- 384.13066 198.8
[M+NH4]+ 403.17176 203.9
[M+K]+ 424.10110 194.9
[M+H-H2O]+ 368.13520 182.7
[M+HCOO]- 430.13614 201.5
[M+CH3COO]- 444.15179 202.2
[M+Na-2H]- 406.11261 187.0
[M]+ 385.13739 199.2
[M]- 385.13849 199.2
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