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

443
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

literature stripe

Patent stripe

patents stripe