CID 114981

N-hydroxy-1-aminopyrene

Structural Information

Molecular Formula
C16H11NO
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NO
InChI
InChI=1S/C16H11NO/c18-17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-18H
InChIKey
LQWUGNODGKKHOP-UHFFFAOYSA-N
Compound name
N-pyren-1-ylhydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

40
Patents

233.08406 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09134 147.7
[M+Na]+ 256.07328 157.3
[M-H]- 232.07678 152.0
[M+NH4]+ 251.11788 168.3
[M+K]+ 272.04722 151.6
[M+H-H2O]+ 216.08132 140.6
[M+HCOO]- 278.08226 168.9
[M+CH3COO]- 292.09791 160.6
[M+Na-2H]- 254.05873 160.2
[M]+ 233.08351 150.0
[M]- 233.08461 150.0
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