CID 10180818

Schembl14587233

Structural Information

Molecular Formula
C22H17Cl2N3S
SMILES
CC1=NN(C(=C1CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C22H17Cl2N3S/c1-15-21(11-16-7-9-25-10-8-16)22(27(26-15)19-5-3-2-4-6-19)28-20-13-17(23)12-18(24)14-20/h2-10,12-14H,11H2,1H3
InChIKey
QBHBXKCXRSPOMJ-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

425.05203 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.05931 198.2
[M+Na]+ 448.04125 210.0
[M-H]- 424.04475 207.0
[M+NH4]+ 443.08585 208.1
[M+K]+ 464.01519 200.0
[M+H-H2O]+ 408.04929 187.6
[M+HCOO]- 470.05023 204.5
[M+CH3COO]- 484.06588 207.7
[M+Na-2H]- 446.02670 195.9
[M]+ 425.05148 204.5
[M]- 425.05258 204.5
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