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

11
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 246.8
[M+Na]+ 887.98959 261.7
[M-H]- 863.99309 248.5
[M+NH4]+ 883.03419 253.2
[M+K]+ 903.96353 244.2
[M+H-H2O]+ 847.99763 233.7
[M+HCOO]- 909.99857 254.5
[M+CH3COO]- 924.01422 257.6
[M+Na-2H]- 885.97504 263.7
[M]+ 864.99982 287.5
[M]- 865.00092 287.5
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