CID 3047611

F 1406

Structural Information

Molecular Formula

C₁₆H₁₈ClNO₂

SMILES

CC1=CC(=CC(=C1OCC=C)C(=O)NC(C)(C)C#C)Cl

InChI

InChI=1S/C16H18ClNO2/c1-6-8-20-14-11(3)9-12(17)10-13(14)15(19)18-16(4,5)7-2/h2,6,9-10H,1,8H2,3-5H3,(H,18,19)

InChIKey

ANROBCCLOPSSRG-UHFFFAOYSA-N

Compound name

5-chloro-3-methyl-N-(2-methylbut-3-yn-2-yl)-2-prop-2-enoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.1026 Da
Monoisotopic Mass: 3.5
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]+	292.109876	170.1
[M+Na]+	314.091818	180.5
[M-H]-	290.095324	172.5
[M+NH4]+	309.136423	185.0
[M+K]+	330.065758	174.3
[M+H-H2O]+	274.099860	159.2
[M+HCOO]-	336.100801	182.1
[M+CH3COO]-	350.116451	211.2
[M+Na-2H]-	312.077266	170.9
[M]+	291.10205142	168.7
[M]-	291.10314858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.