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
2
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]+ 308.09175 165.3
[M+Na]+ 330.07369 182.5
[M+NH4]+ 325.11829 174.8
[M+K]+ 346.04763 176.7
[M-H]- 306.07719 170.8
[M+Na-2H]- 328.05914 171.7
[M]+ 307.08392 169.4
[M]- 307.08502 169.4
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.