CID 158850

C.i. reactive red 220

Structural Information

Molecular Formula
C36H25FN8O14S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)F)NC6=C(C7=CC=CC=C7C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25FN8O14S4/c37-34-41-35(43-36(42-34)40-24-12-10-18-6-4-5-9-23(18)32(24)63(57,58)59)38-21-11-13-27(61(51,52)53)25(16-21)44-45-30-28(62(54,55)56)15-20-14-22(60(48,49)50)17-26(29(20)31(30)46)39-33(47)19-7-2-1-3-8-19/h1-17,46H,(H,39,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,38,40,41,42,43)
InChIKey
OAZMSUPYUHOQCH-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

940.0357 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.04298 243.8
[M+Na]+ 963.02492 252.9
[M+NH4]+ 958.06952 250.1
[M+K]+ 978.99886 252.2
[M-H]- 939.02842 245.5
[M+Na-2H]- 961.01037 271.6
[M]+ 940.03515 248.4
[M]- 940.03625 248.4
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