CID 9543281

4,5-dihydroxypyrene

Structural Information

Molecular Formula
C16H10O2
SMILES
C1=CC2=C3C(=C1)C(=C(C4=CC=CC(=C43)C=C2)O)O
InChI
InChI=1S/C16H10O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,17-18H
InChIKey
UKDSXSFLFJKPSJ-UHFFFAOYSA-N
Compound name
pyrene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

15
Patents

234.06808 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.07536 148.9
[M+Na]+ 257.05730 159.8
[M-H]- 233.06080 152.5
[M+NH4]+ 252.10190 169.5
[M+K]+ 273.03124 154.0
[M+H-H2O]+ 217.06534 142.4
[M+HCOO]- 279.06628 167.8
[M+CH3COO]- 293.08193 161.9
[M+Na-2H]- 255.04275 159.8
[M]+ 234.06753 151.9
[M]- 234.06863 151.9
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

patents stripe