CID 3014463

2-anthracenesulfonic acid, 9,10-dihydro-1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxo-, ammonium sodium salt

Structural Information

Molecular Formula
C16H14N2O7S
SMILES
CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3NC)S(=O)(=O)O)O
InChI
InChI=1S/C16H14N2O7S/c1-17-6-3-4-8(19)12-10(6)16(22)13-11(15(12)21)7(18-2)5-9(14(13)20)26(23,24)25/h3-5,17-20H,1-2H3,(H,23,24,25)
InChIKey
IQKGZMXXNZXGJL-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0522 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05948 178.0
[M+Na]+ 401.04142 187.0
[M-H]- 377.04492 180.1
[M+NH4]+ 396.08602 190.1
[M+K]+ 417.01536 182.8
[M+H-H2O]+ 361.04946 172.2
[M+HCOO]- 423.05040 190.4
[M+CH3COO]- 437.06605 219.2
[M+Na-2H]- 399.02687 183.1
[M]+ 378.05165 182.0
[M]- 378.05275 182.0
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.