CID 139596618

Ns00006265

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)C
InChI
InChI=1S/C13H17NO3/c1-8-6-5-7-9(2)12(8)14(11(4)15)10(3)13(16)17/h5-7,10H,1-4H3,(H,16,17)
InChIKey
PMBDRAYGASKWPB-UHFFFAOYSA-N
Compound name
2-(N-acetyl-2,6-dimethylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 152.6
[M+Na]+ 258.110068 158.8
[M-H]- 234.113574 156.6
[M+NH4]+ 253.154673 170.2
[M+K]+ 274.084008 158.5
[M+H-H2O]+ 218.118110 146.5
[M+HCOO]- 280.119051 174.0
[M+CH3COO]- 294.134701 197.9
[M+Na-2H]- 256.095516 152.8
[M]+ 235.12030142 154.4
[M]- 235.12139858 154.4
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.