CID 3068595

83626-94-2

Structural Information

Molecular Formula
C18H18ClNO3
SMILES
CN(C1=CC=CC=C1CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H18ClNO3/c1-20(18(23)14-9-11-15(19)12-10-14)16-7-3-2-5-13(16)6-4-8-17(21)22/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,21,22)
InChIKey
MBJNPFAFGCCJCR-UHFFFAOYSA-N
Compound name
4-[2-[(4-chlorobenzoyl)-methylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

331.09753 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.104806 175.9
[M+Na]+ 354.086748 182.1
[M-H]- 330.090254 182.3
[M+NH4]+ 349.131353 190.0
[M+K]+ 370.060688 177.6
[M+H-H2O]+ 314.094790 168.5
[M+HCOO]- 376.095731 193.5
[M+CH3COO]- 390.111381 211.3
[M+Na-2H]- 352.072196 176.7
[M]+ 331.09698142 179.8
[M]- 331.09807858 179.8
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