CID 56843777

Einecs 299-370-6

Structural Information

Molecular Formula
C20H21N3O8S2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3(NC4=C(O3)C=CC(=C4)S(=O)(=O)N)S(=O)(=O)O
InChI
InChI=1S/C20H21N3O8S2/c1-3-23(4-2)13-6-5-12-9-15(19(24)30-18(12)10-13)20(33(27,28)29)22-16-11-14(32(21,25)26)7-8-17(16)31-20/h5-11,22H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29)
InChIKey
HAWOYHHDVYZZGS-UHFFFAOYSA-N
Compound name
2-[7-(diethylamino)-2-oxochromen-3-yl]-5-sulfamoyl-3H-1,3-benzoxazole-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

495.077 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.08428 206.6
[M+Na]+ 518.06622 214.6
[M+NH4]+ 513.11082 210.8
[M+K]+ 534.04016 209.9
[M-H]- 494.06972 208.9
[M+Na-2H]- 516.05167 210.1
[M]+ 495.07645 209.1
[M]- 495.07755 209.1
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.