CID 59478781

Tert-butyl 3-(cyanomethyl)benzoate

Structural Information

Molecular Formula

C₁₃H₁₅NO₂

SMILES

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

InChI

InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)11-6-4-5-10(9-11)7-8-14/h4-6,9H,7H2,1-3H3

InChIKey

ISRHBTFZRBKPSN-UHFFFAOYSA-N

Compound name

tert-butyl 3-(cyanomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 217.11028 Da
Monoisotopic Mass: 2.4
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]+	218.117556	152.8
[M+Na]+	240.099498	162.1
[M-H]-	216.103004	156.2
[M+NH4]+	235.144103	169.8
[M+K]+	256.073438	159.5
[M+H-H2O]+	200.107540	140.7
[M+HCOO]-	262.108481	170.8
[M+CH3COO]-	276.124131	200.2
[M+Na-2H]-	238.084946	157.0
[M]+	217.10973142	150.1
[M]-	217.11082858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe