CID 514455

Schembl5208599

Structural Information

Molecular Formula
C20H18Cl2F2N2OS
SMILES
CC(C)N1C(=C(C(=N1)CO)CC2=CC(=C(C=C2)F)F)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H18Cl2F2N2OS/c1-11(2)26-20(28-15-8-13(21)7-14(22)9-15)16(19(10-27)25-26)5-12-3-4-17(23)18(24)6-12/h3-4,6-9,11,27H,5,10H2,1-2H3
InChIKey
HLAIHUXWSCAYHM-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-4-[(3,4-difluorophenyl)methyl]-1-propan-2-ylpyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

442.0485 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.05578 195.0
[M+Na]+ 465.03772 206.9
[M-H]- 441.04122 199.0
[M+NH4]+ 460.08232 205.8
[M+K]+ 481.01166 197.4
[M+H-H2O]+ 425.04576 185.9
[M+HCOO]- 487.04670 197.9
[M+CH3COO]- 501.06235 204.0
[M+Na-2H]- 463.02317 188.5
[M]+ 442.04795 201.0
[M]- 442.04905 201.0
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