CID 3014475

2-anthracenesulfonic acid, 1,4-diamino-9,10-dihydro-9,10-dioxo-3-phenoxy-, monosodium salt

Structural Information

Molecular Formula
C20H14N2O6S
SMILES
C1=CC=C(C=C1)OC2=C(C3=C(C(=C2S(=O)(=O)O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C20H14N2O6S/c21-15-13-14(18(24)12-9-5-4-8-11(12)17(13)23)16(22)20(29(25,26)27)19(15)28-10-6-2-1-3-7-10/h1-9H,21-22H2,(H,25,26,27)
InChIKey
NJPMVPIVCWCXMG-UHFFFAOYSA-N
Compound name
1,4-diamino-9,10-dioxo-3-phenoxyanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

410.05725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06453 190.5
[M+Na]+ 433.04647 199.6
[M-H]- 409.04997 197.1
[M+NH4]+ 428.09107 201.5
[M+K]+ 449.02041 194.5
[M+H-H2O]+ 393.05451 182.5
[M+HCOO]- 455.05545 204.6
[M+CH3COO]- 469.07110 226.6
[M+Na-2H]- 431.03192 195.1
[M]+ 410.05670 193.1
[M]- 410.05780 193.1
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