CID 136206950

Reactive blue 81

Structural Information

Molecular Formula
C25H17Cl2N7O10S3
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C25H17Cl2N7O10S3/c26-23-30-24(27)32-25(31-23)29-17-11-15(45(36,37)38)8-12-9-19(47(42,43)44)21(22(35)20(12)17)34-33-14-6-7-16(18(10-14)46(39,40)41)28-13-4-2-1-3-5-13/h1-11,28,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,29,30,31,32)
InChIKey
PEFKHGTUNHCFQZ-UHFFFAOYSA-N
Compound name
3-[(4-anilino-3-sulfophenyl)diazenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

740.9576 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.96488 206.8
[M+Na]+ 763.94682 214.1
[M+NH4]+ 758.99142 211.3
[M+K]+ 779.92076 213.9
[M-H]- 739.95032 205.5
[M+Na-2H]- 761.93227 230.6
[M]+ 740.95705 209.1
[M]- 740.95815 209.1
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