CID 6452452

51482-39-4

Structural Information

Molecular Formula
C14H21NO3
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)OC)N
InChI
InChI=1S/C14H21NO3/c1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4/h5-8,12H,9,15H2,1-4H3/t12-/m0/s1
InChIKey
AORVWDJGVFCGOW-LBPRGKRZSA-N
Compound name
methyl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

251.15215 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 159.9
[M+Na]+ 274.14137 165.5
[M-H]- 250.14487 162.9
[M+NH4]+ 269.18597 176.8
[M+K]+ 290.11531 164.5
[M+H-H2O]+ 234.14941 153.7
[M+HCOO]- 296.15035 180.6
[M+CH3COO]- 310.16600 197.8
[M+Na-2H]- 272.12682 162.4
[M]+ 251.15160 162.0
[M]- 251.15270 162.0
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