CID 81315

3-fluoranthenebutanoic acid

Structural Information

Molecular Formula

C₂₀H₁₆O₂

SMILES

C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)CCCC(=O)O

InChI

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

InChIKey

VUUCGMUWSNNVEC-UHFFFAOYSA-N

Compound name

4-fluoranthen-3-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 288.11502 Da
Monoisotopic Mass: 4.6
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	167.5
[M+Na]+	311.104238	176.0
[M-H]-	287.107744	172.0
[M+NH4]+	306.148843	187.5
[M+K]+	327.078178	169.7
[M+H-H2O]+	271.112280	160.8
[M+HCOO]-	333.113221	186.4
[M+CH3COO]-	347.128871	179.1
[M+Na-2H]-	309.089686	172.6
[M]+	288.11447142	170.7
[M]-	288.11556858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe