CID 179887

132769-78-9

Structural Information

Molecular Formula

C₁₈H₁₄O₄S

SMILES

CC(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)OS(=O)(=O)O

InChI

InChI=1S/C18H14O4S/c1-11(22-23(19,20)21)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11H,1H3,(H,19,20,21)

InChIKey

RKSXMHNLGDICSW-UHFFFAOYSA-N

Compound name

1-pyren-1-ylethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 326.06128 Da
Monoisotopic Mass: 4.2
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]+	327.068556	172.4
[M+Na]+	349.050498	181.6
[M-H]-	325.054004	176.2
[M+NH4]+	344.095103	189.6
[M+K]+	365.024438	177.2
[M+H-H2O]+	309.058540	165.7
[M+HCOO]-	371.059481	185.0
[M+CH3COO]-	385.075131	183.4
[M+Na-2H]-	347.035946	181.5
[M]+	326.06073142	180.3
[M]-	326.06182858	180.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.