CID 76977

1-pyrenebutyric acid

Structural Information

Molecular Formula

C₂₀H₁₆O₂

SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)O

InChI

InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)

InChIKey

QXYRRCOJHNZVDJ-UHFFFAOYSA-N

Compound name

4-pyren-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 133
References: 3569
Patents: 288.11502 Da
Monoisotopic Mass: 5.1
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]+	289.12230	164.9
[M+Na]+	311.10424	181.9
[M+NH4]+	306.14884	175.4
[M+K]+	327.07818	171.9
[M-H]-	287.10774	168.9
[M+Na-2H]-	309.08969	171.6
[M]+	288.11447	168.8
[M]-	288.11557	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe