CID 136850

2-(tert-butyl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(C)(C)C1=CC=CC=C1C(=O)O

InChI

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

InChIKey

ZDFKSZDMHJHQHS-UHFFFAOYSA-N

Compound name

2-tert-butylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 6544
Patents: 178.09938 Da
Monoisotopic Mass: 3.8
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	138.0
[M+Na]+	201.088598	145.7
[M-H]-	177.092104	140.7
[M+NH4]+	196.133203	157.9
[M+K]+	217.062538	143.8
[M+H-H2O]+	161.096640	133.3
[M+HCOO]-	223.097581	158.6
[M+CH3COO]-	237.113231	179.5
[M+Na-2H]-	199.074046	143.6
[M]+	178.09883142	138.2
[M]-	178.09992858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe