CID 96251

1-acetylpyrene

Structural Information

Molecular Formula
C18H12O
SMILES
CC(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C18H12O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-10H,1H3
InChIKey
KCIJNJVCFPSUBQ-UHFFFAOYSA-N
Compound name
1-pyren-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

511
Patents

244.08882 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09610 151.7
[M+Na]+ 267.07804 170.2
[M+NH4]+ 262.12264 163.5
[M+K]+ 283.05198 159.9
[M-H]- 243.08154 156.9
[M+Na-2H]- 265.06349 160.1
[M]+ 244.08827 156.3
[M]- 244.08937 156.3
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