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
2
Annotation Hits

0
References

29
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 154.6
[M+Na]+ 269.09368 164.2
[M-H]- 245.09718 158.7
[M+NH4]+ 264.13828 175.0
[M+K]+ 285.06762 157.9
[M+H-H2O]+ 229.10172 147.2
[M+HCOO]- 291.10266 174.1
[M+CH3COO]- 305.11831 167.1
[M+Na-2H]- 267.07913 165.3
[M]+ 246.10391 158.0
[M]- 246.10501 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.