CID 514442

Schembl5211498

Structural Information

Molecular Formula
C20H20Cl2N4O2S
SMILES
CC(C)N1C(=C(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12(2)26-19(29-16-9-14(21)8-15(22)10-16)17(7-13-3-5-24-6-4-13)18(25-26)11-28-20(23)27/h3-6,8-10,12H,7,11H2,1-2H3,(H2,23,27)
InChIKey
AQSLEAXCHMHJJH-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

450.0684 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07568 201.4
[M+Na]+ 473.05762 210.7
[M-H]- 449.06112 207.3
[M+NH4]+ 468.10222 210.0
[M+K]+ 489.03156 203.1
[M+H-H2O]+ 433.06566 192.6
[M+HCOO]- 495.06660 206.4
[M+CH3COO]- 509.08225 228.9
[M+Na-2H]- 471.04307 196.7
[M]+ 450.06785 209.0
[M]- 450.06895 209.0
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

No patent data available for this compound.