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

literature stripe

Patent stripe

patents stripe