CID 11608662

219537-88-9

Structural Information

Molecular Formula

C₁₆H₁₀O₄

SMILES

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

InChI

InChI=1S/C16H10O4/c17-15(18)13-9-8-12(10-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,17,18)(H,19,20)

InChIKey

JPVBXQAUQXVQGJ-UHFFFAOYSA-N

Compound name

4-(2-phenylethynyl)phthalic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 266.05792 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]+	267.065196	166.2
[M+Na]+	289.047138	175.8
[M-H]-	265.050644	168.3
[M+NH4]+	284.091743	179.0
[M+K]+	305.021078	169.2
[M+H-H2O]+	249.055180	153.3
[M+HCOO]-	311.056121	180.5
[M+CH3COO]-	325.071771	197.9
[M+Na-2H]-	287.032586	166.8
[M]+	266.05737142	159.6
[M]-	266.05846858	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe