CID 6334814

3,7-dihydroxy-4,8-dinitro-9,10-dioxo-anthracene-2,6-disulfonic acid

Structural Information

Molecular Formula
C14H6N2O14S2
SMILES
C1=C2C(=C(C(=C1S(=O)(=O)O)O)[N+](=O)[O-])C(=O)C3=CC(=C(C(=C3C2=O)[N+](=O)[O-])O)S(=O)(=O)O
InChI
InChI=1S/C14H6N2O14S2/c17-11-3-1-5(31(25,26)27)13(19)9(15(21)22)7(3)12(18)4-2-6(32(28,29)30)14(20)10(8(4)11)16(23)24/h1-2,19-20H,(H,25,26,27)(H,28,29,30)
InChIKey
QBBPBRYGFOXJOB-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 188.9
[M+Na]+ 512.91528 190.0
[M-H]- 488.91878 187.6
[M+NH4]+ 507.95988 199.1
[M+K]+ 528.88922 179.2
[M+H-H2O]+ 472.92332 190.6
[M+HCOO]- 534.92426 192.6
[M+CH3COO]- 548.93991 213.0
[M+Na-2H]- 510.90073 224.0
[M]+ 489.92551 188.6
[M]- 489.92661 188.6
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

No patent data available for this compound.