CID 10112046

Schembl5641417

Structural Information

Molecular Formula
C20H20Cl2N2OS
SMILES
CCN1C(=C(C(=N1)COC)CC2=CC=CC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2OS/c1-3-24-20(26-17-11-15(21)10-16(22)12-17)18(19(23-24)13-25-2)9-14-7-5-4-6-8-14/h4-8,10-12H,3,9,13H2,1-2H3
InChIKey
NRDDVXVNLZJGGZ-UHFFFAOYSA-N
Compound name
4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-(methoxymethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

406.06735 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07463 193.4
[M+Na]+ 429.05657 204.5
[M-H]- 405.06007 200.6
[M+NH4]+ 424.10117 206.0
[M+K]+ 445.03051 196.0
[M+H-H2O]+ 389.06461 184.9
[M+HCOO]- 451.06555 200.7
[M+CH3COO]- 465.08120 203.5
[M+Na-2H]- 427.04202 190.1
[M]+ 406.06680 202.4
[M]- 406.06790 202.4
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

patents stripe