CID 16072608

Schembl14587235

Structural Information

Molecular Formula
C19H19Cl2N3OS
SMILES
CC1=NN(C(=C1COC2=CN=CC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C19H19Cl2N3OS/c1-12(2)24-19(26-17-8-14(20)7-15(21)9-17)18(13(3)23-24)11-25-16-5-4-6-22-10-16/h4-10,12H,11H2,1-3H3
InChIKey
QUUVQSYTMSYLHB-UHFFFAOYSA-N
Compound name
3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

407.0626 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06988 191.2
[M+Na]+ 430.05182 202.3
[M-H]- 406.05532 197.4
[M+NH4]+ 425.09642 202.4
[M+K]+ 446.02576 194.5
[M+H-H2O]+ 390.05986 182.3
[M+HCOO]- 452.06080 196.6
[M+CH3COO]- 466.07645 201.0
[M+Na-2H]- 428.03727 187.6
[M]+ 407.06205 199.7
[M]- 407.06315 199.7
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.