CID 155702

C.i. reactive yellow 25

Structural Information

Molecular Formula
C26H17Cl2N7O10S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)N=C(C(=N5)Cl)Cl)S(=O)(=O)O
InChI
InChI=1S/C26H17Cl2N7O10S2/c1-11-8-14(46(40,41)42)4-6-18(11)35-25(37)20(21(34-35)26(38)39)33-32-17-10-13(3-7-19(17)47(43,44)45)29-24(36)12-2-5-15-16(9-12)31-23(28)22(27)30-15/h2-10,20H,1H3,(H,29,36)(H,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
VBKALLUZJMIMKJ-UHFFFAOYSA-N
Compound name
4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

720.98553 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.99281 210.3
[M+Na]+ 743.97475 221.6
[M-H]- 719.97825 208.7
[M+NH4]+ 739.01935 214.6
[M+K]+ 759.94869 207.8
[M+H-H2O]+ 703.98279 194.8
[M+HCOO]- 765.98373 216.7
[M+CH3COO]- 779.99938 276.0
[M+Na-2H]- 741.96020 223.8
[M]+ 720.98498 240.7
[M]- 720.98608 240.7
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

No patent data available for this compound.