CID 10114308

Schembl5643174

Structural Information

Molecular Formula
C19H18Cl3N3OS
SMILES
CC1=NN(C(=C1COC2=CC(=CN=C2)Cl)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C19H18Cl3N3OS/c1-11(2)25-19(27-17-6-13(20)4-14(21)7-17)18(12(3)24-25)10-26-16-5-15(22)8-23-9-16/h4-9,11H,10H2,1-3H3
InChIKey
SMVRHZQOYFTTEJ-UHFFFAOYSA-N
Compound name
3-chloro-5-[[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

11
Patents

441.02362 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03090 195.7
[M+Na]+ 464.01284 207.0
[M-H]- 440.01634 200.8
[M+NH4]+ 459.05744 205.8
[M+K]+ 479.98678 199.2
[M+H-H2O]+ 424.02088 187.1
[M+HCOO]- 486.02182 195.6
[M+CH3COO]- 500.03747 204.5
[M+Na-2H]- 461.99829 190.5
[M]+ 441.02307 204.4
[M]- 441.02417 204.4
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