CID 25038

Direct yellow 27

Structural Information

Molecular Formula
C25H22N4O9S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H22N4O9S3/c1-13-8-10-18-22(23(13)41(35,36)37)39-25(27-18)15-9-11-17(20(12-15)40(32,33)34)28-29-21(14(2)30)24(31)26-16-6-4-5-7-19(16)38-3/h4-12,21H,1-3H3,(H,26,31)(H,32,33,34)(H,35,36,37)
InChIKey
JEPNNQGUMUZZHF-UHFFFAOYSA-N
Compound name
2-[4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-sulfophenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

618.0549 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.06218 231.4
[M+Na]+ 641.04412 237.9
[M+NH4]+ 636.08872 232.6
[M+K]+ 657.01806 233.4
[M-H]- 617.04762 232.9
[M+Na-2H]- 639.02957 236.9
[M]+ 618.05435 233.6
[M]- 618.05545 233.6
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

No patent data available for this compound.