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]+ 282.07610 157.2
[M+Na]+ 304.05804 165.2
[M-H]- 280.06154 160.2
[M+NH4]+ 299.10264 174.5
[M+K]+ 320.03198 156.6
[M+H-H2O]+ 264.06608 154.6
[M+HCOO]- 326.06702 175.2
[M+CH3COO]- 340.08267 195.0
[M+Na-2H]- 302.04349 167.8
[M]+ 281.06827 158.0
[M]- 281.06937 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.