CID 12369085

20430-18-6

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=CC=C(C=C1)C(C)(C)C(=O)O

InChI

InChI=1S/C11H14O2/c1-8-4-6-9(7-5-8)11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

SHDBWXXRCCHGQD-UHFFFAOYSA-N

Compound name

2-methyl-2-(4-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
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]+	179.106656	137.8
[M+Na]+	201.088598	145.4
[M-H]-	177.092104	140.5
[M+NH4]+	196.133203	157.6
[M+K]+	217.062538	143.5
[M+H-H2O]+	161.096640	133.0
[M+HCOO]-	223.097581	158.4
[M+CH3COO]-	237.113231	180.2
[M+Na-2H]-	199.074046	143.4
[M]+	178.09883142	138.1
[M]-	178.09992858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe