CID 172483

C.i. reactive orange 35

Structural Information

Molecular Formula
C27H22ClN9O9S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)C)N=NC3=C4C=CC=C(C4=C(C=C3)NC5=NC(=NC(=N5)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN9O9S3/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33)
InChIKey
QFGRYMRXLSEGSS-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

161
Patents

747.0391 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.04638 226.5
[M+Na]+ 770.02832 233.9
[M+NH4]+ 765.07292 231.3
[M+K]+ 786.00226 231.5
[M-H]- 746.03182 225.5
[M+Na-2H]- 768.01377 250.2
[M]+ 747.03855 229.4
[M]- 747.03965 229.4
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