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

16013
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 199.3
[M+Na]+ 488.01928 204.9
[M-H]- 464.02278 204.3
[M+NH4]+ 483.06388 206.4
[M+K]+ 503.99322 200.5
[M+H-H2O]+ 448.02732 191.1
[M+HCOO]- 510.02826 210.5
[M+CH3COO]- 524.04391 233.0
[M+Na-2H]- 486.00473 207.5
[M]+ 465.02951 204.3
[M]- 465.03061 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