CID 19082581

Tert-butyl 2-formylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1C=O

InChI

InChI=1S/C12H14O3/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13/h4-8H,1-3H3

InChIKey

AMGDHQPXAGWBSF-UHFFFAOYSA-N

Compound name

tert-butyl 2-formylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 206.0943 Da
Monoisotopic Mass: 2.2
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]+	207.10158	143.9
[M+Na]+	229.08352	151.9
[M-H]-	205.08702	147.9
[M+NH4]+	224.12812	163.3
[M+K]+	245.05746	150.6
[M+H-H2O]+	189.09156	138.5
[M+HCOO]-	251.09250	166.1
[M+CH3COO]-	265.10815	185.6
[M+Na-2H]-	227.06897	149.5
[M]+	206.09375	147.1
[M]-	206.09485	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe