CID 58694

7,8-dichloro-10-(2-hydroxyethyl)-4a,5-dihydroisoalloxazine sodium salt

Structural Information

Molecular Formula
C12H10Cl2N4O3
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C3=NC(=O)NC(=O)C3N2)CCO
InChI
InChI=1S/C12H10Cl2N4O3/c13-5-3-7-8(4-6(5)14)18(1-2-19)10-9(15-7)11(20)17-12(21)16-10/h3-4,9,15,19H,1-2H2,(H,17,20,21)
InChIKey
GOKSZCLWSSUVCT-UHFFFAOYSA-N
Compound name
7,8-dichloro-10-(2-hydroxyethyl)-4a,5-dihydrobenzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.013 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02028 169.2
[M+Na]+ 351.00222 180.2
[M-H]- 327.00572 164.8
[M+NH4]+ 346.04682 179.6
[M+K]+ 366.97616 172.1
[M+H-H2O]+ 311.01026 161.9
[M+HCOO]- 373.01120 169.3
[M+CH3COO]- 387.02685 177.2
[M+Na-2H]- 348.98767 172.2
[M]+ 328.01245 168.2
[M]- 328.01355 168.2
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.