CID 149604

1,8-pyrenediol

Structural Information

Molecular Formula
C16H10O2
SMILES
C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)O
InChI
InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H
InChIKey
KLWGBGFNUZJVQM-UHFFFAOYSA-N
Compound name
pyrene-1,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
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