CID 108168

Aristolochic acid ii

Structural Information

Molecular Formula
C16H9NO6
SMILES
C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
InChIKey
MEEXETVZNQYRSP-UHFFFAOYSA-N
Compound name
6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

48
Patents

311.043 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05028 162.5
[M+Na]+ 334.03222 171.0
[M-H]- 310.03572 169.8
[M+NH4]+ 329.07682 177.5
[M+K]+ 350.00616 165.6
[M+H-H2O]+ 294.04026 160.7
[M+HCOO]- 356.04120 181.9
[M+CH3COO]- 370.05685 198.3
[M+Na-2H]- 332.01767 172.4
[M]+ 311.04245 165.9
[M]- 311.04355 165.9
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