CID 14677349

4-methyl-3-(prop-2-yn-1-yloxy)aniline

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=C(C=C(C=C1)N)OCC#C

InChI

InChI=1S/C10H11NO/c1-3-6-12-10-7-9(11)5-4-8(10)2/h1,4-5,7H,6,11H2,2H3

InChIKey

GNGAVNCMJQDPAU-UHFFFAOYSA-N

Compound name

4-methyl-3-prop-2-ynoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 161.08406 Da
Monoisotopic Mass: 1.7
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]+	162.09134	135.4
[M+Na]+	184.07328	146.0
[M-H]-	160.07678	137.6
[M+NH4]+	179.11788	153.8
[M+K]+	200.04722	142.2
[M+H-H2O]+	144.08132	124.0
[M+HCOO]-	206.08226	154.4
[M+CH3COO]-	220.09791	189.3
[M+Na-2H]-	182.05873	139.9
[M]+	161.08351	130.1
[M]-	161.08461	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe