CID 18427347

Schembl6949925

Structural Information

Molecular Formula
C19H21NO3
SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)CC2=CC=CC=C2
InChI
InChI=1S/C19H21NO3/c1-13-8-7-9-14(2)18(13)20(15(3)19(22)23)17(21)12-16-10-5-4-6-11-16/h4-11,15H,12H2,1-3H3,(H,22,23)
InChIKey
DXGQLQXGTYPVJL-UHFFFAOYSA-N
Compound name
2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

50
Patents

311.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 174.1
[M+Na]+ 334.14135 178.8
[M-H]- 310.14485 180.6
[M+NH4]+ 329.18595 188.0
[M+K]+ 350.11529 176.6
[M+H-H2O]+ 294.14939 166.0
[M+HCOO]- 356.15033 194.9
[M+CH3COO]- 370.16598 211.7
[M+Na-2H]- 332.12680 173.7
[M]+ 311.15158 175.4
[M]- 311.15268 175.4
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

No patent data available for this compound.