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
1
Annotation Hits

12
References

152
Patents

356.10083 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10811 179.1
[M+Na]+ 379.09005 189.2
[M-H]- 355.09355 177.9
[M+NH4]+ 374.13465 188.8
[M+K]+ 395.06399 183.2
[M+H-H2O]+ 339.09809 171.4
[M+HCOO]- 401.09903 192.4
[M+CH3COO]- 415.11468 209.4
[M+Na-2H]- 377.07550 181.9
[M]+ 356.10028 181.8
[M]- 356.10138 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.