CID 146932

2-pyrenemethanol

Structural Information

Molecular Formula
C17H12O
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)CO)C=C2
InChI
InChI=1S/C17H12O/c18-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9,18H,10H2
InChIKey
XIKICBSLAFJTDZ-UHFFFAOYSA-N
Compound name
pyren-2-ylmethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

23
Patents

232.08882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.096096 149.7
[M+Na]+ 255.078038 159.8
[M-H]- 231.081544 154.1
[M+NH4]+ 250.122643 170.8
[M+K]+ 271.051978 153.8
[M+H-H2O]+ 215.086080 142.7
[M+HCOO]- 277.087021 169.6
[M+CH3COO]- 291.102671 162.7
[M+Na-2H]- 253.063486 161.1
[M]+ 232.08827142 152.9
[M]- 232.08936858 152.9
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