CID 1941

9-hydroxy-8-methoxy-6-nitro-phenanthrol[3,4-d][1,3]dioxole-5-carboxylic acid

Structural Information

Molecular Formula
C17H11NO8
SMILES
COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
InChI
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChIKey
UCLGCTLOEZZSLA-UHFFFAOYSA-N
Compound name
9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

28
Patents

357.04846 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05574 173.1
[M+Na]+ 380.03768 181.6
[M-H]- 356.04118 179.5
[M+NH4]+ 375.08228 185.7
[M+K]+ 396.01162 177.0
[M+H-H2O]+ 340.04572 171.3
[M+HCOO]- 402.04666 190.6
[M+CH3COO]- 416.06231 206.3
[M+Na-2H]- 378.02313 181.7
[M]+ 357.04791 178.6
[M]- 357.04901 178.6
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

patents stripe