CID 2830531

324769-65-5

Structural Information

Molecular Formula
C17H20Cl3N5O2S
SMILES
CCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C
InChI
InChI=1S/C17H20Cl3N5O2S/c1-4-12(26)21-15(17(18,19)20)23-16(28)22-13-10(2)24(3)25(14(13)27)11-8-6-5-7-9-11/h5-9,15H,4H2,1-3H3,(H,21,26)(H2,22,23,28)
InChIKey
HRKJWPNXWYFFIE-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

463.04034 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.04762 205.6
[M+Na]+ 486.02956 212.4
[M-H]- 462.03306 209.3
[M+NH4]+ 481.07416 215.0
[M+K]+ 502.00350 205.8
[M+H-H2O]+ 446.03760 199.5
[M+HCOO]- 508.03854 206.6
[M+CH3COO]- 522.05419 233.1
[M+Na-2H]- 484.01501 202.0
[M]+ 463.03979 210.5
[M]- 463.04089 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.