CID 10272970

Schembl5645787

Structural Information

Molecular Formula
C19H18Cl2FN3S
SMILES
CC1=NN(C(=C1CC2=C(C=NC=C2)F)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-8-14(20)7-15(21)9-16)17(12(3)24-25)6-13-4-5-23-10-18(13)22/h4-5,7-11H,6H2,1-3H3
InChIKey
UTAAZPLXPDPKSP-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

409.05826 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06554 190.1
[M+Na]+ 432.04748 202.2
[M-H]- 408.05098 195.1
[M+NH4]+ 427.09208 201.4
[M+K]+ 448.02142 193.3
[M+H-H2O]+ 392.05552 180.5
[M+HCOO]- 454.05646 194.1
[M+CH3COO]- 468.07211 199.8
[M+Na-2H]- 430.03293 185.1
[M]+ 409.05771 196.8
[M]- 409.05881 196.8
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