CID 154700140

Ns00117849

Structural Information

Molecular Formula
C16H11NO4
SMILES
C1=CC2=CC(=C3C=CC=C4C3=C2C(=C1)[C@H]([C@@H]4O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H11NO4/c18-15-10-5-1-3-8-7-12(17(20)21)9-4-2-6-11(16(15)19)14(9)13(8)10/h1-7,15-16,18-19H/t15-,16-/m1/s1
InChIKey
ZIOVZZBAVUSART-HZPDHXFCSA-N
Compound name
(4R,5R)-9-nitro-4,5-dihydropyrene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.06882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.076096 157.2
[M+Na]+ 304.058038 165.2
[M-H]- 280.061544 160.2
[M+NH4]+ 299.102643 174.5
[M+K]+ 320.031978 156.6
[M+H-H2O]+ 264.066080 154.6
[M+HCOO]- 326.067021 175.2
[M+CH3COO]- 340.082671 195.0
[M+Na-2H]- 302.043486 167.8
[M]+ 281.06827142 158.0
[M]- 281.06936858 158.0
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

No patent data available for this compound.