CID 514441

Schembl5211288

Structural Information

Molecular Formula
C19H19Cl2N3OS
SMILES
CC(C)N1C(=C(C(=N1)CO)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C19H19Cl2N3OS/c1-12(2)24-19(26-16-9-14(20)8-15(21)10-16)17(18(11-25)23-24)7-13-3-5-22-6-4-13/h3-6,8-10,12,25H,7,11H2,1-2H3
InChIKey
HAUURQXLCOVNLL-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

407.0626 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06988 190.6
[M+Na]+ 430.05182 201.2
[M-H]- 406.05532 195.5
[M+NH4]+ 425.09642 201.1
[M+K]+ 446.02576 192.6
[M+H-H2O]+ 390.05986 182.1
[M+HCOO]- 452.06080 194.5
[M+CH3COO]- 466.07645 199.8
[M+Na-2H]- 428.03727 186.7
[M]+ 407.06205 197.4
[M]- 407.06315 197.4
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

No patent data available for this compound.