CID 19024

3508-94-9

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(C)C(C1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)

InChIKey

HDLQGISFYDYWFJ-UHFFFAOYSA-N

Compound name

3-methyl-2-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 457
Patents: 178.09938 Da
Monoisotopic Mass: 2.7
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]+	179.10666	139.5
[M+Na]+	201.08860	145.1
[M-H]-	177.09210	141.6
[M+NH4]+	196.13320	158.6
[M+K]+	217.06254	143.7
[M+H-H2O]+	161.09664	133.9
[M+HCOO]-	223.09758	159.6
[M+CH3COO]-	237.11323	180.5
[M+Na-2H]-	199.07405	142.4
[M]+	178.09883	138.5
[M]-	178.09993	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe