CID 9543258

9,10-phenanthrenediyl bissulfate

Structural Information

Molecular Formula
C14H10O8S2
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C(=C2OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)
InChIKey
WTIHMYOACRETPQ-UHFFFAOYSA-N
Compound name
(10-sulfooxyphenanthren-9-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.98172 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.98900 176.0
[M+Na]+ 392.97094 185.6
[M-H]- 368.97444 178.7
[M+NH4]+ 388.01554 188.9
[M+K]+ 408.94488 181.4
[M+H-H2O]+ 352.97898 170.3
[M+HCOO]- 414.97992 185.4
[M+CH3COO]- 428.99557 203.8
[M+Na-2H]- 390.95639 186.3
[M]+ 369.98117 184.8
[M]- 369.98227 184.8
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.