CID 2762672

1-pyrenebutanol

Structural Information

Molecular Formula
C20H18O
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCO
InChI
InChI=1S/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2
InChIKey
MRENSFROWALQNU-UHFFFAOYSA-N
Compound name
4-pyren-1-ylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

390
Patents

274.13577 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14305 164.2
[M+Na]+ 297.12499 172.8
[M-H]- 273.12849 167.8
[M+NH4]+ 292.16959 183.4
[M+K]+ 313.09893 166.1
[M+H-H2O]+ 257.13303 156.3
[M+HCOO]- 319.13397 182.9
[M+CH3COO]- 333.14962 175.7
[M+Na-2H]- 295.11044 173.7
[M]+ 274.13522 168.2
[M]- 274.13632 168.2
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.