CID 156227

C.i. reactive blue 160

Structural Information

Molecular Formula
C38H28Cl2N14O18S5
SMILES
C1=CC=C(C=C1)C(N=NC2=C(C=C(C=C2)S(=O)(=O)O)C(=O)O)N=NC3=CC(=CC(=C3O)NC4=NC(=NC(=N4)Cl)NC5=C(C=C(C(=C5)S(=O)(=O)O)NC6=NC(=NC(=N6)NC7=CC(=CC=C7)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28Cl2N14O18S5/c39-33-45-35(41-18-7-4-8-19(11-18)73(58,59)60)49-36(46-33)42-24-15-29(77(70,71)72)25(16-28(24)76(67,68)69)43-37-47-34(40)48-38(50-37)44-26-13-21(75(64,65)66)14-27(30(26)55)52-54-31(17-5-2-1-3-6-17)53-51-23-10-9-20(74(61,62)63)12-22(23)32(56)57/h1-16,31,55H,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,41,42,45,46,49)(H2,43,44,47,48,50)
InChIKey
JSNPMPQDOJQLPC-UHFFFAOYSA-N
Compound name
2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1197.9686 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.9759 276.8
[M+Na]+ 1220.9578 290.3
[M-H]- 1196.9613 279.0
[M+NH4]+ 1216.0024 282.5
[M+K]+ 1236.9318 273.3
[M+H-H2O]+ 1180.9659 263.3
[M+HCOO]- 1242.9668 282.8
[M+CH3COO]- 1256.9825 284.7
[M+Na-2H]- 1218.9433 296.6
[M]+ 1197.9681 316.2
[M]- 1197.9691 316.2
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