CID 157245

2-pyrenol

Structural Information

Molecular Formula
C16H10O
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)O)C=C2
InChI
InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H
InChIKey
NKFFJDXMGAZKEQ-UHFFFAOYSA-N
Compound name
pyren-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

165
Patents

218.07317 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.080446 144.9
[M+Na]+ 241.062388 155.4
[M-H]- 217.065894 149.5
[M+NH4]+ 236.106993 166.6
[M+K]+ 257.036328 149.6
[M+H-H2O]+ 201.070430 138.1
[M+HCOO]- 263.071371 165.2
[M+CH3COO]- 277.087021 158.3
[M+Na-2H]- 239.047836 156.8
[M]+ 218.07262142 147.8
[M]- 218.07371858 147.8
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