CID 3761329

6449-09-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

literature stripe

Patent stripe

patents stripe