CID 92332

Reactive yellow 2

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

614
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 212.8
[M+Na]+ 827.92962 226.8
[M-H]- 803.93312 211.0
[M+NH4]+ 822.97422 217.8
[M+K]+ 843.90356 211.8
[M+H-H2O]+ 787.93766 198.9
[M+HCOO]- 849.93860 219.8
[M+CH3COO]- 863.95425 223.7
[M+Na-2H]- 825.91507 225.4
[M]+ 804.93985 244.9
[M]- 804.94095 244.9
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