CID 271408

Tert-butyl 4-cyanobenzoate

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

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

InChI

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

InChIKey

PBGZJUKYAHDTND-UHFFFAOYSA-N

Compound name

tert-butyl 4-cyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 203.09464 Da
Monoisotopic Mass: 2.5
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]+	204.101916	148.7
[M+Na]+	226.083858	158.4
[M-H]-	202.087364	152.3
[M+NH4]+	221.128463	166.2
[M+K]+	242.057798	156.1
[M+H-H2O]+	186.091900	136.8
[M+HCOO]-	248.092841	167.1
[M+CH3COO]-	262.108491	197.5
[M+Na-2H]-	224.069306	153.4
[M]+	203.09409142	145.7
[M]-	203.09518858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe