CID 194753

Refchem:514876

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

CC1=CC2=C(C=C1)C=C(C=C2)C(=O)C=CC(=O)O

InChI

InChI=1S/C15H12O3/c1-10-2-3-12-9-13(5-4-11(12)8-10)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)

InChIKey

HEMRODJABLVZTQ-UHFFFAOYSA-N

Compound name

4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 240.07864 Da
Monoisotopic Mass: 3.0
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]+	241.085916	151.6
[M+Na]+	263.067858	159.5
[M-H]-	239.071364	155.0
[M+NH4]+	258.112463	169.6
[M+K]+	279.041798	155.4
[M+H-H2O]+	223.075900	145.6
[M+HCOO]-	285.076841	171.8
[M+CH3COO]-	299.092491	191.3
[M+Na-2H]-	261.053306	155.7
[M]+	240.07809142	152.3
[M]-	240.07918858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe