CID 255653

N-acetyl-1-aminopyrene

Structural Information

Molecular Formula
C18H13NO
SMILES
CC(=O)NC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20)
InChIKey
GJNGMQYHOZFQNX-UHFFFAOYSA-N
Compound name
N-pyren-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

65
Patents

259.0997 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.10698 157.2
[M+Na]+ 282.08892 166.2
[M-H]- 258.09242 162.5
[M+NH4]+ 277.13352 177.3
[M+K]+ 298.06286 160.8
[M+H-H2O]+ 242.09696 149.4
[M+HCOO]- 304.09790 178.3
[M+CH3COO]- 318.11355 169.6
[M+Na-2H]- 280.07437 167.7
[M]+ 259.09915 160.4
[M]- 259.10025 160.4
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.