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

3
Patents

331.09753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10481 175.9
[M+Na]+ 354.08675 189.3
[M+NH4]+ 349.13135 183.0
[M+K]+ 370.06069 182.6
[M-H]- 330.09025 179.7
[M+Na-2H]- 352.07220 183.0
[M]+ 331.09698 179.1
[M]- 331.09808 179.1
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