CID 10845940

Tert-butyl 3-formylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

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

InChIKey

GGPVOXVKIVXELX-UHFFFAOYSA-N

Compound name

tert-butyl 3-formylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
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	145.3
[M+Na]+	229.08352	157.2
[M+NH4]+	224.12812	152.5
[M+K]+	245.05746	152.0
[M-H]-	205.08702	145.8
[M+Na-2H]-	227.06897	151.1
[M]+	206.09375	147.1
[M]-	206.09485	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe