CID 7408092

18822-59-8

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKey
SNZIFNXFAFKRKT-NSHDSACASA-N
Compound name
(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

259
Patents

237.13649 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 155.3
[M+Na]+ 260.12571 164.3
[M+NH4]+ 255.17031 161.3
[M+K]+ 276.09965 160.8
[M-H]- 236.12921 155.2
[M+Na-2H]- 258.11116 159.1
[M]+ 237.13594 156.2
[M]- 237.13704 156.2
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