CID 92332

Cibacron brilliant yellow 3g-p

Structural Information

Molecular Formula
C25H18Cl3N9O10S3
SMILES
CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,36H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)
InChIKey
JDWFAJZFRMVJCG-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

3
Patents

804.9404 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.94768 201.9
[M+Na]+ 827.92962 209.9
[M+NH4]+ 822.97422 206.8
[M+K]+ 843.90356 210.0
[M-H]- 803.93312 201.4
[M+Na-2H]- 825.91507 222.9
[M]+ 804.93985 204.7
[M]- 804.94095 204.7
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