CID 104777

1-nitrosopyrene

Structural Information

Molecular Formula
C16H9NO
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N=O
InChI
InChI=1S/C16H9NO/c18-17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
KRCPDXFCTQIOPS-UHFFFAOYSA-N
Compound name
1-nitrosopyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

15
Patents

231.06842 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07570 146.8
[M+Na]+ 254.05764 157.5
[M-H]- 230.06114 153.9
[M+NH4]+ 249.10224 168.8
[M+K]+ 270.03158 152.8
[M+H-H2O]+ 214.06568 138.9
[M+HCOO]- 276.06662 171.2
[M+CH3COO]- 290.08227 161.0
[M+Na-2H]- 252.04309 160.0
[M]+ 231.06787 151.8
[M]- 231.06897 151.8
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