CID 14980287

2-(pyren-1-yl)ethan-1-ol

Structural Information

Molecular Formula
C18H14O
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCO
InChI
InChI=1S/C18H14O/c19-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,19H,10-11H2
InChIKey
SQBQYJJJOFDXCB-UHFFFAOYSA-N
Compound name
2-pyren-1-ylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

246.10446 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11174 153.2
[M+Na]+ 269.09368 171.5
[M+NH4]+ 264.13828 165.0
[M+K]+ 285.06762 160.7
[M-H]- 245.09718 158.3
[M+Na-2H]- 267.07913 161.4
[M]+ 246.10391 157.7
[M]- 246.10501 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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