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
5
Annotation Hits

16199
References

4
Patents

465.03006 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.037336 199.3
[M+Na]+ 488.019278 204.9
[M-H]- 464.022784 204.3
[M+NH4]+ 483.063883 206.4
[M+K]+ 503.993218 200.5
[M+H-H2O]+ 448.027320 191.1
[M+HCOO]- 510.028261 210.5
[M+CH3COO]- 524.043911 233.0
[M+Na-2H]- 486.004726 207.5
[M]+ 465.02951142 204.3
[M]- 465.03060858 204.3
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