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 163.6
[M+Na]+ 330.07369 171.9
[M-H]- 306.07719 167.9
[M+NH4]+ 325.11829 179.2
[M+K]+ 346.04763 162.3
[M+H-H2O]+ 290.08173 160.5
[M+HCOO]- 352.08267 182.2
[M+CH3COO]- 366.09832 198.4
[M+Na-2H]- 328.05914 173.4
[M]+ 307.08392 162.8
[M]- 307.08502 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.