CID 150088190

(2s)-2-(tert-butoxy)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C)(C)O[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H18O3/c1-13(2,3)16-11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey
DSRAXLWJLVSPSD-NSHDSACASA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.3
[M+Na]+ 245.11482 156.8
[M-H]- 221.11832 153.3
[M+NH4]+ 240.15942 168.8
[M+K]+ 261.08876 155.4
[M+H-H2O]+ 205.12286 145.7
[M+HCOO]- 267.12380 170.4
[M+CH3COO]- 281.13945 187.3
[M+Na-2H]- 243.10027 155.2
[M]+ 222.12505 152.6
[M]- 222.12615 152.6
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.