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

2
Annotation Hits: 11
References: 48
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]+	299.037246	163.3
[M+Na]+	321.019188	174.0
[M-H]-	297.022694	167.7
[M+NH4]+	316.063793	181.9
[M+K]+	336.993128	169.4
[M+H-H2O]+	281.027230	157.0
[M+HCOO]-	343.028171	177.9
[M+CH3COO]-	357.043821	175.5
[M+Na-2H]-	319.004636	174.5
[M]+	298.02942142	171.3
[M]-	298.03051858	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe