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

2174
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 187.3
[M+Na]+ 405.05157 197.2
[M-H]- 381.05507 192.5
[M+NH4]+ 400.09617 199.3
[M+K]+ 421.02551 191.6
[M+H-H2O]+ 365.05961 179.4
[M+HCOO]- 427.06055 198.8
[M+CH3COO]- 441.07620 220.2
[M+Na-2H]- 403.03702 191.6
[M]+ 382.06180 190.7
[M]- 382.06290 190.7
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