CID 236731

Butyl 4-[(chloroacetyl)amino]benzoate

Structural Information

Molecular Formula
C13H16ClNO3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CCl
InChI
InChI=1S/C13H16ClNO3/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
OAGNXKQRLZIKND-UHFFFAOYSA-N
Compound name
butyl 4-[(2-chloroacetyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.08188 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08916 159.6
[M+Na]+ 292.07110 170.7
[M+NH4]+ 287.11570 166.4
[M+K]+ 308.04504 164.4
[M-H]- 268.07460 160.7
[M+Na-2H]- 290.05655 164.6
[M]+ 269.08133 161.5
[M]- 269.08243 161.5
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.