CID 72203

Acidal fuchsine

Structural Information

Molecular Formula
C20H19N3O9S3
SMILES
CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)O)C=C(C1=N)S(=O)(=O)O
InChI
InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
FKDGKTNDRAXENR-UHFFFAOYSA-N
Compound name
3-[bis(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

83
References

9777
Patents

541.0283 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.03558 213.4
[M+Na]+ 564.01752 217.8
[M+NH4]+ 559.06212 213.4
[M+K]+ 579.99146 214.0
[M-H]- 540.02102 212.6
[M+Na-2H]- 562.00297 216.4
[M]+ 541.02775 214.4
[M]- 541.02885 214.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe