CID 58592072

780821-17-2

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

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

InChI

InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3

InChIKey

FVFMKIIPSLKNFS-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-formylphenyl)-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 235.12085 Da
Monoisotopic Mass: 2.1
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	152.6
[M+Na]+	258.110068	159.4
[M-H]-	234.113574	157.8
[M+NH4]+	253.154673	171.1
[M+K]+	274.084008	159.3
[M+H-H2O]+	218.118110	146.4
[M+HCOO]-	280.119051	176.0
[M+CH3COO]-	294.134701	196.4
[M+Na-2H]-	256.095516	157.3
[M]+	235.12030142	156.5
[M]-	235.12139858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe