CID 95782

Benzalacetylacetone

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CC(=O)C(=CC1=CC=CC=C1)C(=O)C

InChI

InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3

InChIKey

NYRGMNMVISROGJ-UHFFFAOYSA-N

Compound name

3-benzylidenepentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 565
Patents: 188.08372 Da
Monoisotopic Mass: 1.6
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]+	189.090996	140.5
[M+Na]+	211.072938	146.9
[M-H]-	187.076444	144.0
[M+NH4]+	206.117543	159.9
[M+K]+	227.046878	144.9
[M+H-H2O]+	171.080980	134.7
[M+HCOO]-	233.081921	162.2
[M+CH3COO]-	247.097571	183.7
[M+Na-2H]-	209.058386	143.6
[M]+	188.08317142	140.4
[M]-	188.08426858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe