CID 10180261

Schembl5640193

Structural Information

Molecular Formula
C21H24ClN3O2S
SMILES
CC1=NN(C(=C1CC2=CC(=NC=C2)OC)SC3=CC(=CC(=C3)OC)Cl)C(C)C
InChI
InChI=1S/C21H24ClN3O2S/c1-13(2)25-21(28-18-11-16(22)10-17(12-18)26-4)19(14(3)24-25)8-15-6-7-23-20(9-15)27-5/h6-7,9-13H,8H2,1-5H3
InChIKey
HPXJAFUCKPOGAL-UHFFFAOYSA-N
Compound name
4-[[5-(3-chloro-5-methoxyphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

417.12778 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13506 198.3
[M+Na]+ 440.11700 208.9
[M-H]- 416.12050 205.3
[M+NH4]+ 435.16160 208.7
[M+K]+ 456.09094 202.1
[M+H-H2O]+ 400.12504 188.9
[M+HCOO]- 462.12598 208.3
[M+CH3COO]- 476.14163 225.3
[M+Na-2H]- 438.10245 193.8
[M]+ 417.12723 208.3
[M]- 417.12833 208.3
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