CID 9908511

Schembl5244652

Structural Information

Molecular Formula
C19H19Cl2N3S
SMILES
CC1=NN(C(=C1CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-10-15(20)9-16(21)11-17)18(13(3)23-24)8-14-4-6-22-7-5-14/h4-7,9-12H,8H2,1-3H3
InChIKey
OPLKUWLCOHVKMH-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

391.0677 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07498 188.4
[M+Na]+ 414.05692 199.7
[M-H]- 390.06042 194.5
[M+NH4]+ 409.10152 200.2
[M+K]+ 430.03086 191.2
[M+H-H2O]+ 374.06496 179.5
[M+HCOO]- 436.06590 193.5
[M+CH3COO]- 450.08155 198.3
[M+Na-2H]- 412.04237 184.5
[M]+ 391.06715 195.5
[M]- 391.06825 195.5
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

No patent data available for this compound.