CID 58680

Isoalloxazine, 6,7-dichloro-10-(3-(n-(2-hydroxyethyl)methylamino)propyl)-, sulfate

Structural Information

Molecular Formula
C16H17Cl2N5O3
SMILES
CN(CCCN1C2=C(C(=C(C=C2)Cl)Cl)N=C3C1=NC(=O)NC3=O)CCO
InChI
InChI=1S/C16H17Cl2N5O3/c1-22(7-8-24)5-2-6-23-10-4-3-9(17)11(18)12(10)19-13-14(23)20-16(26)21-15(13)25/h3-4,24H,2,5-8H2,1H3,(H,21,25,26)
InChIKey
UIEJWGQAIMYIGT-UHFFFAOYSA-N
Compound name
6,7-dichloro-10-[3-[2-hydroxyethyl(methyl)amino]propyl]benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.07083 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07811 187.8
[M+Na]+ 420.06005 203.2
[M+NH4]+ 415.10465 193.1
[M+K]+ 436.03399 195.8
[M-H]- 396.06355 187.9
[M+Na-2H]- 418.04550 191.4
[M]+ 397.07028 190.4
[M]- 397.07138 190.4
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.