CID 104936

1-nitropyrene-3-ol

Structural Information

Molecular Formula
C16H9NO3
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C16H9NO3/c18-14-8-13(17(19)20)11-6-4-9-2-1-3-10-5-7-12(14)16(11)15(9)10/h1-8,18H
InChIKey
BOQCPFGCIYLAGN-UHFFFAOYSA-N
Compound name
3-nitropyren-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

21
Patents

263.05826 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06554 153.4
[M+Na]+ 286.04748 162.2
[M-H]- 262.05098 157.8
[M+NH4]+ 281.09208 172.0
[M+K]+ 302.02142 153.4
[M+H-H2O]+ 246.05552 150.5
[M+HCOO]- 308.05646 174.3
[M+CH3COO]- 322.07211 193.8
[M+Na-2H]- 284.03293 165.7
[M]+ 263.05771 155.6
[M]- 263.05881 155.6
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.