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 186.1
[M+Na]+ 420.06005 197.8
[M-H]- 396.06355 184.9
[M+NH4]+ 415.10465 195.1
[M+K]+ 436.03399 190.5
[M+H-H2O]+ 380.06809 177.3
[M+HCOO]- 442.06903 192.1
[M+CH3COO]- 456.08468 221.8
[M+Na-2H]- 418.04550 190.6
[M]+ 397.07028 193.1
[M]- 397.07138 193.1
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.