CID 154699657

Ns00117405

Structural Information

Molecular Formula
C20H16O4S
SMILES
C1CC(C2=C(C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)OS(=O)(=O)O
InChI
InChI=1S/C20H16O4S/c21-25(22,23)24-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18H,2,5-6H2,(H,21,22,23)
InChIKey
HUTQGIULASXZMJ-UHFFFAOYSA-N
Compound name
7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.07693 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.084206 176.2
[M+Na]+ 375.066148 184.6
[M-H]- 351.069654 180.2
[M+NH4]+ 370.110753 193.1
[M+K]+ 391.040088 179.5
[M+H-H2O]+ 335.074190 168.8
[M+HCOO]- 397.075131 186.0
[M+CH3COO]- 411.090781 186.2
[M+Na-2H]- 373.051596 186.2
[M]+ 352.07638142 181.7
[M]- 352.07747858 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.