CID 122494

29850-38-2

Structural Information

Molecular Formula
C21H18N6O9S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=CC=C3)S(=O)(=O)O)NC4=CC(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C21H18N6O9S3/c28-37(29,30)16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(11-14)38(31,32)33)27-21(26-19)24-15-6-3-9-18(12-15)39(34,35)36/h1-12H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,22,23,24,25,26,27)
InChIKey
DWRLZGBQVFEEKS-UHFFFAOYSA-N
Compound name
3-[[4,6-bis(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

594.0297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.03698 216.9
[M+Na]+ 617.01892 224.7
[M+NH4]+ 612.06352 217.0
[M+K]+ 632.99286 219.8
[M-H]- 593.02242 218.6
[M+Na-2H]- 615.00437 225.1
[M]+ 594.02915 219.2
[M]- 594.03025 219.2
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