CID 16740736

3-(boc-amino)benzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C=O

InChI

InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h4-8H,1-3H3,(H,13,15)

InChIKey

JEUBPGIHGQWLAJ-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-formylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 259
Patents: 221.1052 Da
Monoisotopic Mass: 1.9
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]+	222.11248	149.0
[M+Na]+	244.09442	156.0
[M-H]-	220.09792	152.9
[M+NH4]+	239.13902	167.4
[M+K]+	260.06836	154.7
[M+H-H2O]+	204.10246	143.1
[M+HCOO]-	266.10340	172.2
[M+CH3COO]-	280.11905	189.9
[M+Na-2H]-	242.07987	154.8
[M]+	221.10465	151.2
[M]-	221.10575	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe