CID 10182841

Schembl5642792

Structural Information

Molecular Formula
C18H16BrCl2N3S
SMILES
CCN1C(=C(C(=N1)C)CC2=CC(=CN=C2)Br)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H16BrCl2N3S/c1-3-24-18(25-16-7-14(20)6-15(21)8-16)17(11(2)23-24)5-12-4-13(19)10-22-9-12/h4,6-10H,3,5H2,1-2H3
InChIKey
STXOGQHTZZZEOJ-UHFFFAOYSA-N
Compound name
3-bromo-5-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

454.96255 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.96983 182.9
[M+Na]+ 477.95177 199.2
[M-H]- 453.95527 192.1
[M+NH4]+ 472.99637 197.1
[M+K]+ 493.92571 183.1
[M+H-H2O]+ 437.95981 181.7
[M+HCOO]- 499.96075 188.3
[M+CH3COO]- 513.97640 195.7
[M+Na-2H]- 475.93722 182.6
[M]+ 454.96200 208.7
[M]- 454.96310 208.7
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

patents stripe