CID 66184

Lumiflavin

Structural Information

Molecular Formula
C13H12N4O2
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C
InChI
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
InChIKey
KPDQZGKJTJRBGU-UHFFFAOYSA-N
Compound name
7,8,10-trimethylbenzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

123
References

1097
Patents

256.09604 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.103316 160.5
[M+Na]+ 279.085258 174.5
[M-H]- 255.088764 160.8
[M+NH4]+ 274.129863 174.3
[M+K]+ 295.059198 168.0
[M+H-H2O]+ 239.093300 151.6
[M+HCOO]- 301.094241 176.8
[M+CH3COO]- 315.109891 172.2
[M+Na-2H]- 277.070706 167.6
[M]+ 256.09549142 163.2
[M]- 256.09658858 163.2
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