CID 54461473

Schembl3961895

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC1=C(C(=CC=C1)C)OCC(C)NC=O

InChI

InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)

InChIKey

XBXKOKJLEVOCTF-UHFFFAOYSA-N

Compound name

N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 207.12593 Da
Monoisotopic Mass: 2.4
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]+	208.133206	146.5
[M+Na]+	230.115148	153.6
[M-H]-	206.118654	150.3
[M+NH4]+	225.159753	165.6
[M+K]+	246.089088	151.9
[M+H-H2O]+	190.123190	140.2
[M+HCOO]-	252.124131	170.8
[M+CH3COO]-	266.139781	191.5
[M+Na-2H]-	228.100596	150.8
[M]+	207.12538142	149.1
[M]-	207.12647858	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe