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

34
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

literature stripe

Patent stripe

patents stripe