CID 154699584

Ns00117341

Structural Information

Molecular Formula
C20H16O4S
SMILES
C1CC(C2=C(C1)C=C3C=CC4=C5C3=C2C=CC5=CC=C4)OS(=O)(=O)O
InChI
InChI=1S/C20H16O4S/c21-25(22,23)24-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17H,2,5-6H2,(H,21,22,23)
InChIKey
FBIRPHVNSAZLJA-UHFFFAOYSA-N
Compound name
7,8,9,10-tetrahydrobenzo[a]pyren-10-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]+ 353.08421 174.7
[M+Na]+ 375.06615 190.5
[M+NH4]+ 370.11075 185.0
[M+K]+ 391.04009 180.1
[M-H]- 351.06965 178.0
[M+Na-2H]- 373.05160 180.2
[M]+ 352.07638 178.8
[M]- 352.07748 178.8
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.