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
2
Annotation Hits

1
References

17
Patents

246.10446 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.111736 155.0
[M+Na]+ 269.093678 164.2
[M-H]- 245.097184 159.2
[M+NH4]+ 264.138283 175.4
[M+K]+ 285.067618 158.5
[M+H-H2O]+ 229.101720 147.9
[M+HCOO]- 291.102661 173.5
[M+CH3COO]- 305.118311 167.3
[M+Na-2H]- 267.079126 164.5
[M]+ 246.10391142 157.8
[M]- 246.10500858 157.8
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