CID 207702

Brn 2940958

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₂

SMILES

CC(C)(C)NC(=O)C1=C(C=CC(=C1)N)OCC#C

InChI

InChI=1S/C14H18N2O2/c1-5-8-18-12-7-6-10(15)9-11(12)13(17)16-14(2,3)4/h1,6-7,9H,8,15H2,2-4H3,(H,16,17)

InChIKey

QJOZIADBKOQOMO-UHFFFAOYSA-N

Compound name

5-amino-N-tert-butyl-2-prop-2-ynoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.13683 Da
Monoisotopic Mass: 1.6
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]+	247.144106	163.8
[M+Na]+	269.126048	172.0
[M-H]-	245.129554	165.4
[M+NH4]+	264.170653	178.6
[M+K]+	285.099988	168.7
[M+H-H2O]+	229.134090	151.5
[M+HCOO]-	291.135031	180.3
[M+CH3COO]-	305.150681	205.6
[M+Na-2H]-	267.111496	165.4
[M]+	246.13628142	158.2
[M]-	246.13737858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.