CID 4422680

C.i. direct yellow 28

Structural Information

Molecular Formula
C28H20N4O6S4
SMILES
CC1=C(C2=C(C=C1)SC(=N2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=CC(=C6S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C28H20N4O6S4/c1-15-3-13-21-23(25(15)41(33,34)35)29-27(39-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-24-22(40-28)14-4-16(2)26(24)42(36,37)38/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
GKLRDQCDXTXRAO-UHFFFAOYSA-N
Compound name
5-methyl-2-[4-[[4-(5-methyl-4-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenyl]-1,3-benzothiazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

636.02655 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.03383 237.2
[M+Na]+ 659.01577 250.0
[M+NH4]+ 654.06037 242.3
[M+K]+ 674.98971 240.4
[M-H]- 635.01927 243.4
[M+Na-2H]- 657.00122 245.7
[M]+ 636.02600 242.6
[M]- 636.02710 242.6
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

No patent data available for this compound.