CID 9543290

1-pyrenylsulfate

Structural Information

Molecular Formula

C₁₆H₁₀O₄S

SMILES

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

InChI

InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)

InChIKey

PPWRGGIIPLXGJL-UHFFFAOYSA-N

Compound name

pyren-1-yl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 35
Patents: 298.02997 Da
Monoisotopic Mass: 4.1
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]+	299.03725	160.7
[M+Na]+	321.01919	176.9
[M+NH4]+	316.06379	170.5
[M+K]+	336.99313	167.2
[M-H]-	297.02269	163.3
[M+Na-2H]-	319.00464	167.4
[M]+	298.02942	164.6
[M]-	298.03052	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe