CID 75447

Brilliant sulfaflavine

Structural Information

Molecular Formula
C19H14N2O5S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O
InChI
InChI=1S/C19H14N2O5S/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26/h2-9H,20H2,1H3,(H,24,25,26)
InChIKey
NISZMWZPLJGKCC-UHFFFAOYSA-N
Compound name
6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

2149
Patents

382.06235 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06963 185.1
[M+Na]+ 405.05157 198.9
[M+NH4]+ 400.09617 191.5
[M+K]+ 421.02551 191.3
[M-H]- 381.05507 187.7
[M+Na-2H]- 403.03702 189.8
[M]+ 382.06180 188.2
[M]- 382.06290 188.2
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

patents stripe