CID 1712878

96550-68-4

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

CC(=O)OC1=C(C2=CC=CC=C2C=C1)/C=C/C=O

InChI

InChI=1S/C15H12O3/c1-11(17)18-15-9-8-12-5-2-3-6-13(12)14(15)7-4-10-16/h2-10H,1H3/b7-4+

InChIKey

HRIBAEXLHQETTL-QPJJXVBHSA-N

Compound name

[1-[(E)-3-oxoprop-1-enyl]naphthalen-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 240.07864 Da
Monoisotopic Mass: 2.8
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]+	241.08592	151.4
[M+Na]+	263.06786	160.1
[M-H]-	239.07136	156.1
[M+NH4]+	258.11246	170.2
[M+K]+	279.04180	156.4
[M+H-H2O]+	223.07590	144.9
[M+HCOO]-	285.07684	174.1
[M+CH3COO]-	299.09249	192.2
[M+Na-2H]-	261.05331	157.1
[M]+	240.07809	154.4
[M]-	240.07919	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe