CID 93408

Procion orange mx-2r

Structural Information

Molecular Formula
C24H16Cl2N6O10S3
SMILES
CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C5=NC(=NC(=N5)Cl)Cl
InChI
InChI=1S/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
XBOVMYYXPJSURC-UHFFFAOYSA-N
Compound name
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

83
Patents

713.9467 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.95398 248.0
[M+Na]+ 736.93592 209.2
[M+NH4]+ 731.98052 206.1
[M+K]+ 752.90986 209.7
[M-H]- 712.93942 249.8
[M+Na-2H]- 734.92137 225.5
[M]+ 713.94615 203.9
[M]- 713.94725 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe