CID 131320

1-sulfooxymethylpyrene

Structural Information

Molecular Formula

C₁₇H₁₂O₄S

SMILES

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

InChI

InChI=1S/C17H12O4S/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H,18,19,20)

InChIKey

JEHJDOIFMGNIQI-UHFFFAOYSA-N

Compound name

pyren-1-ylmethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 0
Patents: 312.04562 Da
Monoisotopic Mass: 3.8
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]+	313.052896	167.9
[M+Na]+	335.034838	178.1
[M-H]-	311.038344	172.1
[M+NH4]+	330.079443	185.9
[M+K]+	351.008778	173.3
[M+H-H2O]+	295.042880	161.4
[M+HCOO]-	357.043821	182.1
[M+CH3COO]-	371.059471	179.6
[M+Na-2H]-	333.020286	178.5
[M]+	312.04507142	176.2
[M]-	312.04616858	176.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.