CID 10988578

146464-90-6

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

COC(=O)C1=CC=C(C=C1)C(CC#C)C(=O)OC

InChI

InChI=1S/C14H14O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h1,6-9,12H,5H2,2-3H3

InChIKey

WPUHVBXXNXFUJZ-UHFFFAOYSA-N

Compound name

methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 246.0892 Da
Monoisotopic Mass: 2.2
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]+	247.09648	153.0
[M+Na]+	269.07842	163.6
[M+NH4]+	264.12302	155.7
[M+K]+	285.05236	156.0
[M-H]-	245.08192	145.1
[M+Na-2H]-	267.06387	154.5
[M]+	246.08865	151.2
[M]-	246.08975	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe