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

60
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

literature stripe

Patent stripe

patents stripe