CID 91201566

Ns00117044

Structural Information

Molecular Formula

C₁₈H₁₄O₄S

SMILES

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

InChI

InChI=1S/C18H14O4S/c19-23(20,21)22-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9H,10-11H2,(H,19,20,21)

InChIKey

YPIDVHOTOYRMEZ-UHFFFAOYSA-N

Compound name

2-pyren-1-ylethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
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	172.5
[M+Na]+	349.050498	182.2
[M-H]-	325.054004	176.4
[M+NH4]+	344.095103	189.9
[M+K]+	365.024438	177.2
[M+H-H2O]+	309.058540	165.7
[M+HCOO]-	371.059481	186.3
[M+CH3COO]-	385.075131	183.7
[M+Na-2H]-	347.035946	182.6
[M]+	326.06073142	181.0
[M]-	326.06182858	181.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.