CID 94661

Reactive orange 13

Structural Information

Molecular Formula
C24H18ClN7O10S3
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)N)Cl
InChI
InChI=1S/C24H18ClN7O10S3/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)(H2,26,27,28,29)
InChIKey
JTQUSZACCUVZLO-UHFFFAOYSA-N
Compound name
2-[[6-[(4-amino-6-chloro-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
2
Annotation Hits

0
References

475
Patents

694.9966 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.00388 214.9
[M+Na]+ 717.98582 222.5
[M+NH4]+ 713.03042 219.4
[M+K]+ 733.95976 221.4
[M-H]- 693.98932 213.6
[M+Na-2H]- 715.97127 238.3
[M]+ 694.99605 217.3
[M]- 694.99715 217.3
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