CID 35384

Beta-alanine, n-(p-chlorobenzoyl)-n-2,6-xylyl-

Structural Information

Molecular Formula
C18H18ClNO3
SMILES
CC1=C(C(=CC=C1)C)N(CCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H18ClNO3/c1-12-4-3-5-13(2)17(12)20(11-10-16(21)22)18(23)14-6-8-15(19)9-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
QNHUFJPPCSTYBX-UHFFFAOYSA-N
Compound name
3-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

331.09753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.104806 175.3
[M+Na]+ 354.086748 182.5
[M-H]- 330.090254 182.2
[M+NH4]+ 349.131353 189.7
[M+K]+ 370.060688 178.1
[M+H-H2O]+ 314.094790 168.3
[M+HCOO]- 376.095731 192.9
[M+CH3COO]- 390.111381 212.6
[M+Na-2H]- 352.072196 175.5
[M]+ 331.09698142 179.7
[M]- 331.09807858 179.7
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

patents stripe