CID 3019121

Einecs 280-139-3

Structural Information

Molecular Formula
C14H8Cl2N2O5S
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C3=C(C2=O)C(=C(C(=C3N)Cl)Cl)N
InChI
InChI=1S/C14H8Cl2N2O5S/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-2-1-4(24(21,22)23)3-6(5)14(8)20/h1-3H,17-18H2,(H,21,22,23)
InChIKey
OVMUFCBJESEPGC-UHFFFAOYSA-N
Compound name
5,8-diamino-6,7-dichloro-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.9531 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.96038 177.6
[M+Na]+ 408.94232 190.2
[M-H]- 384.94582 181.7
[M+NH4]+ 403.98692 192.3
[M+K]+ 424.91626 183.7
[M+H-H2O]+ 368.95036 174.8
[M+HCOO]- 430.95130 183.2
[M+CH3COO]- 444.96695 218.9
[M+Na-2H]- 406.92777 180.5
[M]+ 385.95255 183.4
[M]- 385.95365 183.4
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.