CID 21119321

Ns00116731

Structural Information

Molecular Formula
C18H13NO4
SMILES
C1=CC=C2C(=C1)C3=C(C=C2[N+](=O)[O-])C4=C(C=C3)C(C(C=C4)O)O
InChI
InChI=1S/C18H13NO4/c20-17-8-7-12-14(18(17)21)6-5-11-10-3-1-2-4-13(10)16(19(22)23)9-15(11)12/h1-9,17-18,20-21H
InChIKey
LZFRXTYVXJWZHG-UHFFFAOYSA-N
Compound name
6-nitro-1,2-dihydrochrysene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

0
Patents

307.08447 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.091746 163.6
[M+Na]+ 330.073688 171.9
[M-H]- 306.077194 167.9
[M+NH4]+ 325.118293 179.2
[M+K]+ 346.047628 162.3
[M+H-H2O]+ 290.081730 160.5
[M+HCOO]- 352.082671 182.2
[M+CH3COO]- 366.098321 198.4
[M+Na-2H]- 328.059136 173.4
[M]+ 307.08392142 162.8
[M]- 307.08501858 162.8
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

No patent data available for this compound.