CID 514444

Schembl5210884

Structural Information

Molecular Formula
C20H21Cl2N5OS
SMILES
CC(C)N1C(=C(C(=N1)CNC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H21Cl2N5OS/c1-12(2)27-19(29-16-9-14(21)8-15(22)10-16)17(7-13-3-5-24-6-4-13)18(26-27)11-25-20(23)28/h3-6,8-10,12H,7,11H2,1-2H3,(H3,23,25,28)
InChIKey
LLVOEMQIEYNQGW-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

449.08438 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.09166 202.9
[M+Na]+ 472.07360 211.5
[M-H]- 448.07710 208.6
[M+NH4]+ 467.11820 211.3
[M+K]+ 488.04754 203.2
[M+H-H2O]+ 432.08164 193.9
[M+HCOO]- 494.08258 208.6
[M+CH3COO]- 508.09823 210.8
[M+Na-2H]- 470.05905 198.8
[M]+ 449.08383 208.5
[M]- 449.08493 208.5
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