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 176.2
[M+Na]+ 375.06615 184.6
[M-H]- 351.06965 180.2
[M+NH4]+ 370.11075 193.1
[M+K]+ 391.04009 179.5
[M+H-H2O]+ 335.07419 168.8
[M+HCOO]- 397.07513 186.0
[M+CH3COO]- 411.09078 186.2
[M+Na-2H]- 373.05160 186.2
[M]+ 352.07638 181.7
[M]- 352.07748 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.