CID 9577219

Reactive blue 160

Structural Information

Molecular Formula
C38H28Cl2N14O18S5
SMILES
C1=CC=C(C=C1)C(NNC2=CC(=C/C(=N\C3=NC(=NC(=N3)NC4=C(C=C(C(=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)Cl)/C2=O)S(=O)(=O)O)N=NC7=C(C=C(C=C7)S(=O)(=O)O)C(=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/h1-16,31,52,54H,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,43,47,48,50)(H2,41,42,45,46,49)/b44-26+,53-51?
InChIKey
YBCHVUWAFLZGOD-ULQSYXNUSA-N
Compound name
2-[[[2-[(5E)-5-[[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]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1197.9686 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.9759 274.5
[M+Na]+ 1220.9578 287.5
[M-H]- 1196.9613 276.5
[M+NH4]+ 1216.0024 280.0
[M+K]+ 1236.9318 270.9
[M+H-H2O]+ 1180.9659 261.0
[M+HCOO]- 1242.9668 280.4
[M+CH3COO]- 1256.9825 282.4
[M+Na-2H]- 1218.9433 294.6
[M]+ 1197.9681 312.9
[M]- 1197.9691 312.9
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

No patent data available for this compound.