CID 72103

Bufrolin

Structural Information

Molecular Formula
C18H16N2O6
SMILES
CCCCC1=CC2=C(C3=C1NC(=CC3=O)C(=O)O)NC(=CC2=O)C(=O)O
InChI
InChI=1S/C18H16N2O6/c1-2-3-4-8-5-9-12(21)6-10(17(23)24)20-16(9)14-13(22)7-11(18(25)26)19-15(8)14/h5-7H,2-4H2,1H3,(H,19,22)(H,20,21)(H,23,24)(H,25,26)
InChIKey
BQVIONBNDNFCCP-UHFFFAOYSA-N
Compound name
6-butyl-4,10-dioxo-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

155
Patents

356.10083 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.108106 179.1
[M+Na]+ 379.090048 189.2
[M-H]- 355.093554 177.9
[M+NH4]+ 374.134653 188.8
[M+K]+ 395.063988 183.2
[M+H-H2O]+ 339.098090 171.4
[M+HCOO]- 401.099031 192.4
[M+CH3COO]- 415.114681 209.4
[M+Na-2H]- 377.075496 181.9
[M]+ 356.10028142 181.8
[M]- 356.10137858 181.8
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

patents stripe