CID 514454

[5-(3,5-dichlorophenyl)sulfanyl-1-isopropyl-4-[(2-methoxy-4-pyridyl)methyl]pyrazol-3-yl]methanol

Structural Information

Molecular Formula
C20H21Cl2N3O2S
SMILES
CC(C)N1C(=C(C(=N1)CO)CC2=CC(=NC=C2)OC)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H21Cl2N3O2S/c1-12(2)25-20(28-16-9-14(21)8-15(22)10-16)17(18(11-26)24-25)6-13-4-5-23-19(7-13)27-3/h4-5,7-10,12,26H,6,11H2,1-3H3
InChIKey
CXFYXMFQTQXKEH-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-[(2-methoxypyridin-4-yl)methyl]-1-propan-2-ylpyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

437.07315 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08043 197.7
[M+Na]+ 460.06237 208.3
[M-H]- 436.06587 202.9
[M+NH4]+ 455.10697 207.1
[M+K]+ 476.03631 200.3
[M+H-H2O]+ 420.07041 189.3
[M+HCOO]- 482.07135 201.5
[M+CH3COO]- 496.08700 206.6
[M+Na-2H]- 458.04782 192.9
[M]+ 437.07260 206.6
[M]- 437.07370 206.6
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