CID 50026

6-sulfooxymethylbenzo(a)pyrene

Structural Information

Molecular Formula

C₂₁H₁₄O₄S

SMILES

C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3

InChI

InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)

InChIKey

WPJPSIKNQCJUCP-UHFFFAOYSA-N

Compound name

benzo[b]pyren-6-ylmethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 0
Patents: 362.06128 Da
Monoisotopic Mass: 5.0
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]+	363.068556	181.4
[M+Na]+	385.050498	192.4
[M-H]-	361.054004	186.6
[M+NH4]+	380.095103	198.1
[M+K]+	401.024438	186.7
[M+H-H2O]+	345.058540	173.6
[M+HCOO]-	407.059481	195.0
[M+CH3COO]-	421.075131	192.4
[M+Na-2H]-	383.035946	193.2
[M]+	362.06073142	191.1
[M]-	362.06182858	191.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.