CID 136494638

Reactive red sr 6047

Structural Information

Molecular Formula
C31H24ClN7O13S4
SMILES
CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C31H24ClN7O13S4/c1-2-39(17-7-4-3-5-8-17)31-35-29(32)34-30(36-31)33-22-15-18(53(41,42)43)13-16-14-24(55(47,48)49)26(27(40)25(16)22)38-37-21-12-11-19-20(28(21)56(50,51)52)9-6-10-23(19)54(44,45)46/h3-15,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,33,34,35,36)
InChIKey
YVTOBASHGQXMCH-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

865.00037 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.00765 239.0
[M+Na]+ 887.98959 247.6
[M+NH4]+ 883.03419 244.3
[M+K]+ 903.96353 246.6
[M-H]- 863.99309 239.3
[M+Na-2H]- 885.97504 265.0
[M]+ 864.99982 242.6
[M]- 865.00092 242.6
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