CID 35371

30533-80-3

Structural Information

Molecular Formula

C₁₄H₁₇ClN₂O₂

SMILES

CCCCNC(=O)C1=CC(=C(C=C1OCC#C)Cl)N

InChI

InChI=1S/C14H17ClN2O2/c1-3-5-6-17-14(18)10-8-12(16)11(15)9-13(10)19-7-4-2/h2,8-9H,3,5-7,16H2,1H3,(H,17,18)

InChIKey

PEHDKEOBNLOTTE-UHFFFAOYSA-N

Compound name

5-amino-N-butyl-4-chloro-2-prop-2-ynoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.09787 Da
Monoisotopic Mass: 3.2
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]+	281.105146	165.6
[M+Na]+	303.087088	175.2
[M-H]-	279.090594	167.2
[M+NH4]+	298.131693	180.2
[M+K]+	319.061028	169.4
[M+H-H2O]+	263.095130	154.0
[M+HCOO]-	325.096071	179.6
[M+CH3COO]-	339.111721	210.3
[M+Na-2H]-	301.072536	165.9
[M]+	280.09732142	162.9
[M]-	280.09841858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.