CID 3526559

Butyl 4-{[2,2,2-trichloro-1-(2,2-dimethylpropanamido)ethyl]amino}benzoate

Structural Information

Molecular Formula
C18H25Cl3N2O3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(C(Cl)(Cl)Cl)NC(=O)C(C)(C)C
InChI
InChI=1S/C18H25Cl3N2O3/c1-5-6-11-26-14(24)12-7-9-13(10-8-12)22-15(18(19,20)21)23-16(25)17(2,3)4/h7-10,15,22H,5-6,11H2,1-4H3,(H,23,25)
InChIKey
PZRSXKSTPVGYCU-UHFFFAOYSA-N
Compound name
butyl 4-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.09308 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10036 196.1
[M+Na]+ 445.08230 200.9
[M-H]- 421.08580 197.9
[M+NH4]+ 440.12690 207.6
[M+K]+ 461.05624 195.6
[M+H-H2O]+ 405.09034 192.0
[M+HCOO]- 467.09128 200.3
[M+CH3COO]- 481.10693 226.3
[M+Na-2H]- 443.06775 196.0
[M]+ 422.09253 201.7
[M]- 422.09363 201.7
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.