CID 149850

Benzo(a)pyrenyl-9-sulfate

Structural Information

Molecular Formula
C20H12O4S
SMILES
C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)OS(=O)(=O)O
InChI
InChI=1S/C20H12O4S/c21-25(22,23)24-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11H,(H,21,22,23)
InChIKey
PULHWPKHEMDQRS-UHFFFAOYSA-N
Compound name
benzo[a]pyren-9-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.04562 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.052896 176.9
[M+Na]+ 371.034838 188.3
[M-H]- 347.038344 182.2
[M+NH4]+ 366.079443 194.2
[M+K]+ 387.008778 182.8
[M+H-H2O]+ 331.042880 169.2
[M+HCOO]- 393.043821 190.8
[M+CH3COO]- 407.059471 188.3
[M+Na-2H]- 369.020286 189.2
[M]+ 348.04507142 186.3
[M]- 348.04616858 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.