CID 135565691

C.i. reactive red 11

Structural Information

Molecular Formula
C20H12Cl2N6O9S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)O
InChI
InChI=1S/C20H12Cl2N6O9S2/c21-18-24-19(22)26-20(25-18)23-12-7-11(38(32,33)34)5-9-6-13(39(35,36)37)15(16(29)14(9)12)28-27-10-3-1-8(2-4-10)17(30)31/h1-7,29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,23,24,25,26)
InChIKey
QSJQRXPHTBITPY-UHFFFAOYSA-N
Compound name
4-[[8-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

613.9484 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.95568 219.7
[M+Na]+ 636.93762 226.8
[M-H]- 612.94112 224.5
[M+NH4]+ 631.98222 218.3
[M+K]+ 652.91156 222.1
[M+H-H2O]+ 596.94566 213.0
[M+HCOO]- 658.94660 218.4
[M+CH3COO]- 672.96225 255.3
[M+Na-2H]- 634.92307 229.3
[M]+ 613.94785 228.7
[M]- 613.94895 228.7
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.