CID 2830535

N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]acetamide

Structural Information

Molecular Formula
C16H18Cl3N5O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C
InChI
InChI=1S/C16H18Cl3N5O2S/c1-9-12(13(26)24(23(9)3)11-7-5-4-6-8-11)21-15(27)22-14(16(17,18)19)20-10(2)25/h4-8,14H,1-3H3,(H,20,25)(H2,21,22,27)
InChIKey
INAHIBRUXCTUPO-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

449.0247 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03198 201.6
[M+Na]+ 472.01392 208.8
[M-H]- 448.01742 205.4
[M+NH4]+ 467.05852 211.5
[M+K]+ 487.98786 202.3
[M+H-H2O]+ 432.02196 195.6
[M+HCOO]- 494.02290 202.8
[M+CH3COO]- 508.03855 230.3
[M+Na-2H]- 469.99937 198.4
[M]+ 449.02415 206.1
[M]- 449.02525 206.1
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.