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

21
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

literature stripe

Patent stripe

patents stripe