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

1
Patents

222.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 151.3
[M+Na]+ 245.114818 156.8
[M-H]- 221.118324 153.3
[M+NH4]+ 240.159423 168.8
[M+K]+ 261.088758 155.4
[M+H-H2O]+ 205.122860 145.7
[M+HCOO]- 267.123801 170.4
[M+CH3COO]- 281.139451 187.3
[M+Na-2H]- 243.100266 155.2
[M]+ 222.12505142 152.6
[M]- 222.12614858 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

patents stripe