CID 10297054

Schembl5640877

Structural Information

Molecular Formula
C20H20Cl3N3S
SMILES
CC1=CC(=CC(=N1)Cl)CC2=C(N(N=C2C)C(C)C)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl3N3S/c1-11(2)26-20(27-17-9-15(21)8-16(22)10-17)18(13(4)25-26)6-14-5-12(3)24-19(23)7-14/h5,7-11H,6H2,1-4H3
InChIKey
MWSYVKYDNOBLRJ-UHFFFAOYSA-N
Compound name
2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-6-methylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

439.04434 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05162 197.5
[M+Na]+ 462.03356 209.4
[M-H]- 438.03706 202.7
[M+NH4]+ 457.07816 208.0
[M+K]+ 478.00750 200.8
[M+H-H2O]+ 422.04160 189.1
[M+HCOO]- 484.04254 196.8
[M+CH3COO]- 498.05819 206.3
[M+Na-2H]- 460.01901 190.9
[M]+ 439.04379 205.6
[M]- 439.04489 205.6
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