CID 119118

1-(1-pyrenyl)ethanol

Structural Information

Molecular Formula
C18H14O
SMILES
CC(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O
InChI
InChI=1S/C18H14O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11,19H,1H3
InChIKey
LFCWFVPSUMBNQM-UHFFFAOYSA-N
Compound name
1-pyren-1-ylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

246.10446 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11174 153.1
[M+Na]+ 269.09368 171.1
[M+NH4]+ 264.13828 164.9
[M+K]+ 285.06762 161.1
[M-H]- 245.09718 158.0
[M+Na-2H]- 267.07913 161.0
[M]+ 246.10391 157.5
[M]- 246.10501 157.5
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