CID 24729629

942077-12-5

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C#N

InChI

InChI=1S/C12H13NO2/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6H,1-3H3,(H,14,15)

InChIKey

XPKGPEUHQNUSRA-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-cyanobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 203.09464 Da
Monoisotopic Mass: 2.8
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]+	204.10192	149.2
[M+Na]+	226.08386	159.2
[M-H]-	202.08736	151.9
[M+NH4]+	221.12846	166.3
[M+K]+	242.05780	156.3
[M+H-H2O]+	186.09190	137.8
[M+HCOO]-	248.09284	166.2
[M+CH3COO]-	262.10849	196.8
[M+Na-2H]-	224.06931	152.8
[M]+	203.09409	144.8
[M]-	203.09519	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe