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]+ 349.05290 176.9
[M+Na]+ 371.03484 188.3
[M-H]- 347.03834 182.2
[M+NH4]+ 366.07944 194.2
[M+K]+ 387.00878 182.8
[M+H-H2O]+ 331.04288 169.2
[M+HCOO]- 393.04382 190.8
[M+CH3COO]- 407.05947 188.3
[M+Na-2H]- 369.02029 189.2
[M]+ 348.04507 186.3
[M]- 348.04617 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.