CID 9543020

4-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)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)
InChIKey
NGHHMZVUHHGUQB-UHFFFAOYSA-N
Compound name
phenanthren-4-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

274.02997 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03725 155.4
[M+Na]+ 297.01919 166.4
[M-H]- 273.02269 160.5
[M+NH4]+ 292.06379 173.7
[M+K]+ 312.99313 161.8
[M+H-H2O]+ 257.02723 149.5
[M+HCOO]- 319.02817 172.5
[M+CH3COO]- 333.04382 192.2
[M+Na-2H]- 295.00464 165.1
[M]+ 274.02942 161.3
[M]- 274.03052 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

patents stripe