CID 2887330

303061-92-9

Structural Information

Molecular Formula
C17H22Cl3N3O4S
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)OCC
InChI
InChI=1S/C17H22Cl3N3O4S/c1-3-5-10-27-13(24)11-6-8-12(9-7-11)21-15(28)22-14(17(18,19)20)23-16(25)26-4-2/h6-9,14H,3-5,10H2,1-2H3,(H,23,25)(H2,21,22,28)
InChIKey
FYECSWWWZGWJLW-UHFFFAOYSA-N
Compound name
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.03967 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.04695 201.4
[M+Na]+ 492.02889 204.3
[M-H]- 468.03239 203.2
[M+NH4]+ 487.07349 210.9
[M+K]+ 508.00283 199.0
[M+H-H2O]+ 452.03693 197.2
[M+HCOO]- 514.03787 202.9
[M+CH3COO]- 528.05352 232.1
[M+Na-2H]- 490.01434 199.1
[M]+ 469.03912 208.1
[M]- 469.04022 208.1
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.