CID 29759

2-methyl-3-phenylbutyric acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

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

InChIKey

NRYIIIVJCVRSSH-UHFFFAOYSA-N

Compound name

2-methyl-3-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 113
Patents: 178.09938 Da
Monoisotopic Mass: 2.6
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]+	179.106656	139.5
[M+Na]+	201.088598	145.1
[M-H]-	177.092104	141.6
[M+NH4]+	196.133203	158.6
[M+K]+	217.062538	143.7
[M+H-H2O]+	161.096640	133.9
[M+HCOO]-	223.097581	159.6
[M+CH3COO]-	237.113231	180.5
[M+Na-2H]-	199.074046	142.4
[M]+	178.09883142	138.5
[M]-	178.09992858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe