CID 175587

Lignin

Structural Information

Molecular Formula
C18H15N3O8S2
SMILES
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C18H15N3O8S2/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)
InChIKey
JGWYPPCSIMCNLP-UHFFFAOYSA-N
Compound name
4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15717
References

3
Patents

465.03006 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.03734 199.0
[M+Na]+ 488.01928 206.7
[M+NH4]+ 483.06388 201.7
[M+K]+ 503.99322 201.5
[M-H]- 464.02278 199.6
[M+Na-2H]- 486.00473 203.7
[M]+ 465.02951 200.7
[M]- 465.03061 200.7
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