CID 21115705

Qjadygbgarwwah-uhfffaoysa-n

Structural Information

Molecular Formula
C14H10N2O10S2
SMILES
C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3O)S(=O)(=O)O)N)N
InChI
InChI=1S/C14H10N2O10S2/c15-3-1-6(28(24,25)26)12(18)10-7(3)13(19)9-8(14(10)20)4(17)2-5(11(9)16)27(21,22)23/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26)
InChIKey
QJADYGBGARWWAH-UHFFFAOYSA-N
Compound name
1,8-diamino-4,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.9777 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.984976 184.3
[M+Na]+ 452.966918 191.5
[M-H]- 428.970424 182.5
[M+NH4]+ 448.011523 191.9
[M+K]+ 468.940858 187.2
[M+H-H2O]+ 412.974960 179.2
[M+HCOO]- 474.975901 187.8
[M+CH3COO]- 488.991551 223.9
[M+Na-2H]- 450.952366 190.6
[M]+ 429.97715142 187.3
[M]- 429.97824858 187.3
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

No patent data available for this compound.