CID 10202278

Schembl5643493

Structural Information

Molecular Formula
C19H19BrFN3S
SMILES
CC1=NN(C(=C1CC2=C(C=NC=C2)F)SC3=CC(=CC=C3)Br)C(C)C
InChI
InChI=1S/C19H19BrFN3S/c1-12(2)24-19(25-16-6-4-5-15(20)10-16)17(13(3)23-24)9-14-7-8-22-11-18(14)21/h4-8,10-12H,9H2,1-3H3
InChIKey
ZUNNGUKWUYNWKA-UHFFFAOYSA-N
Compound name
4-[[5-(3-bromophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

419.04672 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.05400 181.9
[M+Na]+ 442.03594 195.6
[M-H]- 418.03944 190.3
[M+NH4]+ 437.08054 195.7
[M+K]+ 458.00988 181.3
[M+H-H2O]+ 402.04398 179.3
[M+HCOO]- 464.04492 194.4
[M+CH3COO]- 478.06057 194.4
[M+Na-2H]- 440.02139 181.0
[M]+ 419.04617 203.9
[M]- 419.04727 203.9
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