CID 736889

1-(p-methoxyphenyl)-1-buten-3-one

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC(=O)/C=C/C1=CC=C(C=C1)OC

InChI

InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+

InChIKey

WRRZKDVBPZBNJN-ONEGZZNKSA-N

Compound name

(E)-4-(4-methoxyphenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 953
Patents: 176.08372 Da
Monoisotopic Mass: 2.1
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]+	177.090996	136.4
[M+Na]+	199.072938	144.4
[M-H]-	175.076444	140.3
[M+NH4]+	194.117543	156.9
[M+K]+	215.046878	142.4
[M+H-H2O]+	159.080980	130.8
[M+HCOO]-	221.081921	160.3
[M+CH3COO]-	235.097571	180.9
[M+Na-2H]-	197.058386	141.8
[M]+	176.08317142	138.3
[M]-	176.08426858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe