CID 3033182

60548-39-2

Structural Information

Molecular Formula

C₁₄H₁₄ClNO

SMILES

C/C(=C(/C)\C(=O)NCC#C)/C1=CC=C(C=C1)Cl

InChI

InChI=1S/C14H14ClNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+

InChIKey

BNDUZVKWQCXJFV-ZHACJKMWSA-N

Compound name

(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 247.07639 Da
Monoisotopic Mass: 3.4
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]+	248.083666	160.1
[M+Na]+	270.065608	169.2
[M-H]-	246.069114	161.9
[M+NH4]+	265.110213	176.0
[M+K]+	286.039548	162.7
[M+H-H2O]+	230.073650	148.9
[M+HCOO]-	292.074591	172.1
[M+CH3COO]-	306.090241	202.6
[M+Na-2H]-	268.051056	160.2
[M]+	247.07584142	155.3
[M]-	247.07693858	155.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.