CID 2794834

Tert-butyl 3-formylbenzylcarbamate

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C=O

InChI

InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,9H,8H2,1-3H3,(H,14,16)

InChIKey

JORXNWZTJLYRQA-UHFFFAOYSA-N

Compound name

tert-butyl N-[(3-formylphenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 235.12085 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]+	236.128126	153.6
[M+Na]+	258.110068	160.3
[M-H]-	234.113574	157.3
[M+NH4]+	253.154673	171.5
[M+K]+	274.084008	158.7
[M+H-H2O]+	218.118110	147.5
[M+HCOO]-	280.119051	176.5
[M+CH3COO]-	294.134701	192.9
[M+Na-2H]-	256.095516	158.9
[M]+	235.12030142	156.2
[M]-	235.12139858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe