CID 12785745

N-(2-ethyl-6-methylphenyl)-l-alanine

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCC1=CC=CC(=C1N[C@@H](C)C(=O)O)C
InChI
InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKey
ACQCQKSFTBFYDO-VIFPVBQESA-N
Compound name
(2S)-2-(2-ethyl-6-methylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

11
Patents

207.12593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.4
[M+Na]+ 230.11515 153.8
[M-H]- 206.11865 149.8
[M+NH4]+ 225.15975 165.6
[M+K]+ 246.08909 151.7
[M+H-H2O]+ 190.12319 141.4
[M+HCOO]- 252.12413 169.1
[M+CH3COO]- 266.13978 189.9
[M+Na-2H]- 228.10060 149.8
[M]+ 207.12538 147.4
[M]- 207.12648 147.4
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