CID 3914209

Bu 4-((((2,2,2-tri-cl-1-((2-me-benzoyl)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)C2=CC=CC=C2C
InChI
InChI=1S/C22H24Cl3N3O3S/c1-3-4-13-31-19(30)15-9-11-16(12-10-15)26-21(32)28-20(22(23,24)25)27-18(29)17-8-6-5-7-14(17)2/h5-12,20H,3-4,13H2,1-2H3,(H,27,29)(H2,26,28,32)
InChIKey
SDTJIRCXSPOXER-UHFFFAOYSA-N
Compound name
butyl 4-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0604 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.06768 214.1
[M+Na]+ 538.04962 217.2
[M-H]- 514.05312 218.7
[M+NH4]+ 533.09422 221.7
[M+K]+ 554.02356 210.6
[M+H-H2O]+ 498.05766 208.6
[M+HCOO]- 560.05860 215.2
[M+CH3COO]- 574.07425 241.9
[M+Na-2H]- 536.03507 211.5
[M]+ 515.05985 220.1
[M]- 515.06095 220.1
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.