CID 9543008

2-phenanthrylsulfate

Structural Information

Molecular Formula
C14H10O4S
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)OS(=O)(=O)O
InChI
InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)
InChIKey
YCNZBVHCFDPEAJ-UHFFFAOYSA-N
Compound name
phenanthren-2-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

274.02997 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.037246 155.4
[M+Na]+ 297.019188 166.4
[M-H]- 273.022694 160.5
[M+NH4]+ 292.063793 173.7
[M+K]+ 312.993128 161.8
[M+H-H2O]+ 257.027230 149.5
[M+HCOO]- 319.028171 172.5
[M+CH3COO]- 333.043821 192.2
[M+Na-2H]- 295.004636 165.1
[M]+ 274.02942142 161.3
[M]- 274.03051858 161.3
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.