CID 736580

5432-53-1

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

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

InChI

InChI=1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+

InChIKey

IAMOQOMGCKCSEJ-SNAWJCMRSA-N

Compound name

(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 78
Patents: 189.11537 Da
Monoisotopic Mass: 2.5
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]+	190.12265	142.2
[M+Na]+	212.10459	149.0
[M-H]-	188.10809	147.3
[M+NH4]+	207.14919	162.4
[M+K]+	228.07853	147.5
[M+H-H2O]+	172.11263	135.9
[M+HCOO]-	234.11357	167.0
[M+CH3COO]-	248.12922	190.3
[M+Na-2H]-	210.09004	146.5
[M]+	189.11482	143.5
[M]-	189.11592	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe