CID 8573

Phthalofyne

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CCC(C)(C#C)OC(=O)C1=CC=CC=C1C(=O)O

InChI

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

InChIKey

CZGIRAWWWHPJHM-UHFFFAOYSA-N

Compound name

2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 532
Patents: 246.0892 Da
Monoisotopic Mass: 2.5
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	153.5
[M+Na]+	269.07842	163.5
[M+NH4]+	264.12302	155.8
[M+K]+	285.05236	156.7
[M-H]-	245.08192	144.8
[M+Na-2H]-	267.06387	154.6
[M]+	246.08865	151.4
[M]-	246.08975	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe