CID 236731

Butyl 4-(2-chloroacetamido)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 159.9
[M+Na]+ 292.07110 166.6
[M-H]- 268.07460 163.2
[M+NH4]+ 287.11570 177.0
[M+K]+ 308.04504 163.0
[M+H-H2O]+ 252.07914 154.1
[M+HCOO]- 314.08008 178.8
[M+CH3COO]- 328.09573 197.8
[M+Na-2H]- 290.05655 162.7
[M]+ 269.08133 164.5
[M]- 269.08243 164.5
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

patents stripe