CID 3501227

3-methyl-2-(2-phenylacetamido)butanoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(C)C(C(=O)O)NC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-11(15)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
FJGOZOLLBLTSIJ-UHFFFAOYSA-N
Compound name
3-methyl-2-[(2-phenylacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

235.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 155.3
[M+Na]+ 258.110068 159.1
[M-H]- 234.113574 156.9
[M+NH4]+ 253.154673 171.5
[M+K]+ 274.084008 157.7
[M+H-H2O]+ 218.118110 148.7
[M+HCOO]- 280.119051 175.1
[M+CH3COO]- 294.134701 193.0
[M+Na-2H]- 256.095516 156.1
[M]+ 235.12030142 154.2
[M]- 235.12139858 154.2
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