CID 166115

Acid red 119

Structural Information

Molecular Formula
C31H27N5O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=CC=C(C4=CC=CC=C43)N=NC5=CC(=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C31H27N5O6S2/c1-2-36(21-22-7-5-9-26(19-22)43(37,38)39)25-15-13-23(14-16-25)32-34-30-17-18-31(29-12-4-3-11-28(29)30)35-33-24-8-6-10-27(20-24)44(40,41)42/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42)
InChIKey
GUFDWQHGQJUQIF-UHFFFAOYSA-N
Compound name
3-[[N-ethyl-4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

107
Patents

629.14026 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.14754 237.5
[M+Na]+ 652.12948 248.8
[M+NH4]+ 647.17408 241.7
[M+K]+ 668.10342 238.7
[M-H]- 628.13298 246.5
[M+Na-2H]- 650.11493 250.2
[M]+ 629.13971 242.5
[M]- 629.14081 242.5
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