CID 20171

Biebrich scarlet

Structural Information

Molecular Formula
C22H16N4O7S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)
InChIKey
BYABGQJPCPYPSZ-UHFFFAOYSA-N
Compound name
2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

4317
Patents

512.046 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.05328 210.2
[M+Na]+ 535.03522 220.7
[M+NH4]+ 530.07982 214.3
[M+K]+ 551.00916 212.6
[M-H]- 511.03872 215.5
[M+Na-2H]- 533.02067 219.7
[M]+ 512.04545 213.9
[M]- 512.04655 213.9
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