CID 12112424

51458-31-2

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CC(C)(C)OC(=O)CCC1=CC=C(C=C1)O

InChI

InChI=1S/C13H18O3/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8,14H,6,9H2,1-3H3

InChIKey

WEHDCBONCFYXKK-UHFFFAOYSA-N

Compound name

tert-butyl 3-(4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 354
Patents: 222.1256 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.132876	151.0
[M+Na]+	245.114818	157.8
[M-H]-	221.118324	153.3
[M+NH4]+	240.159423	169.0
[M+K]+	261.088758	156.0
[M+H-H2O]+	205.122860	145.6
[M+HCOO]-	267.123801	171.1
[M+CH3COO]-	281.139451	186.9
[M+Na-2H]-	243.100266	155.5
[M]+	222.12505142	153.3
[M]-	222.12614858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe