CID 166164

Acid red 118

Structural Information

Molecular Formula
C25H24N4O6S2
SMILES
CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)C
InChI
InChI=1S/C25H24N4O6S2/c1-3-29(19-7-5-4-6-8-19)36(31,32)23-14-18(11-9-16(23)2)27-28-25-21(26)12-10-17-13-20(37(33,34)35)15-22(30)24(17)25/h4-15,30H,3,26H2,1-2H3,(H,33,34,35)
InChIKey
JQNSWTWZESAPPA-UHFFFAOYSA-N
Compound name
6-amino-5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

540.1137 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.12098 219.9
[M+Na]+ 563.10292 229.9
[M+NH4]+ 558.14752 224.1
[M+K]+ 579.07686 222.0
[M-H]- 539.10642 225.5
[M+Na-2H]- 561.08837 228.4
[M]+ 540.11315 223.7
[M]- 540.11425 223.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe