CID 10159231

Schembl5239947

Structural Information

Molecular Formula
C20H21Cl2N3OS
SMILES
CC1=NN(C(=C1COCC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C20H21Cl2N3OS/c1-13(2)25-20(27-18-9-16(21)8-17(22)10-18)19(14(3)24-25)12-26-11-15-4-6-23-7-5-15/h4-10,13H,11-12H2,1-3H3
InChIKey
MZEWYAGMQKPAPE-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methoxymethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

421.07825 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08553 195.5
[M+Na]+ 444.06747 206.1
[M-H]- 420.07097 201.5
[M+NH4]+ 439.11207 206.0
[M+K]+ 460.04141 198.1
[M+H-H2O]+ 404.07551 186.3
[M+HCOO]- 466.07645 200.5
[M+CH3COO]- 480.09210 204.8
[M+Na-2H]- 442.05292 191.4
[M]+ 421.07770 204.3
[M]- 421.07880 204.3
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