CID 3725000

Leucottetraoxy mid

Structural Information

Molecular Formula
C14H6N2O14S2
SMILES
C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)
InChIKey
JJRLFGKLVBSIQX-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

489.92606 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.93334 180.8
[M+Na]+ 512.91528 188.6
[M+NH4]+ 507.95988 191.5
[M+K]+ 528.88922 199.2
[M-H]- 488.91878 181.4
[M+Na-2H]- 510.90073 181.9
[M]+ 489.92551 185.3
[M]- 489.92661 185.3
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