CID 2887279

Bu 4-((((2,2,2-tri-cl-1-((phenylacetyl)amino)et)amino)carbothioyl)amino)benzoate

Structural Information

Molecular Formula
C22H24Cl3N3O3S
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C22H24Cl3N3O3S/c1-2-3-13-31-19(30)16-9-11-17(12-10-16)26-21(32)28-20(22(23,24)25)27-18(29)14-15-7-5-4-6-8-15/h4-12,20H,2-3,13-14H2,1H3,(H,27,29)(H2,26,28,32)
InChIKey
YWSVOANFEAHAPH-UHFFFAOYSA-N
Compound name
butyl 4-[[2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.06768 213.7
[M+Na]+ 538.04962 216.0
[M-H]- 514.05312 217.9
[M+NH4]+ 533.09422 221.0
[M+K]+ 554.02356 209.3
[M+H-H2O]+ 498.05766 208.0
[M+HCOO]- 560.05860 214.8
[M+CH3COO]- 574.07425 240.7
[M+Na-2H]- 536.03507 211.7
[M]+ 515.05985 219.3
[M]- 515.06095 219.3
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.