CID 72095

Parsalmide

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₂

SMILES

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

InChI

InChI=1S/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17)

InChIKey

DXHYQIJBUNRPJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 4539
Patents: 246.13683 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]+	247.14411	159.2
[M+Na]+	269.12605	168.8
[M+NH4]+	264.17065	162.2
[M+K]+	285.09999	159.9
[M-H]-	245.12955	153.0
[M+Na-2H]-	267.11150	160.6
[M]+	246.13628	157.7
[M]-	246.13738	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe