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

3
Annotation Hits: 133
References: 4020
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]+	289.122296	166.8
[M+Na]+	311.104238	175.2
[M-H]-	287.107744	170.5
[M+NH4]+	306.148843	185.2
[M+K]+	327.078178	169.1
[M+H-H2O]+	271.112280	159.0
[M+HCOO]-	333.113221	184.8
[M+CH3COO]-	347.128871	178.0
[M+Na-2H]-	309.089686	175.2
[M]+	288.11447142	170.9
[M]-	288.11556858	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe