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]+ 332.10481 175.9
[M+Na]+ 354.08675 182.1
[M-H]- 330.09025 182.3
[M+NH4]+ 349.13135 190.0
[M+K]+ 370.06069 177.6
[M+H-H2O]+ 314.09479 168.5
[M+HCOO]- 376.09573 193.5
[M+CH3COO]- 390.11138 211.3
[M+Na-2H]- 352.07220 176.7
[M]+ 331.09698 179.8
[M]- 331.09808 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