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]+	204.10192	145.7
[M+Na]+	226.08386	157.1
[M+NH4]+	221.12846	149.9
[M+K]+	242.05780	148.8
[M-H]-	202.08736	139.5
[M+Na-2H]-	224.06931	149.2
[M]+	203.09409	144.8
[M]-	203.09519	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe