CID 14698604

129488-73-9

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

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

InChI

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

InChIKey

FIMMFBPABAIKED-UHFFFAOYSA-N

Compound name

methyl 4-(2-cyanopropan-2-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 203.09464 Da
Monoisotopic Mass: 2.9
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	148.4
[M+Na]+	226.08386	158.0
[M-H]-	202.08736	151.9
[M+NH4]+	221.12846	165.8
[M+K]+	242.05780	155.7
[M+H-H2O]+	186.09190	136.4
[M+HCOO]-	248.09284	166.7
[M+CH3COO]-	262.10849	198.1
[M+Na-2H]-	224.06931	153.1
[M]+	203.09409	145.4
[M]-	203.09519	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe