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

9
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 207.9
[M+Na]+ 518.06622 215.4
[M-H]- 494.06972 213.9
[M+NH4]+ 513.11082 215.4
[M+K]+ 534.04016 213.9
[M+H-H2O]+ 478.07426 202.9
[M+HCOO]- 540.07520 214.1
[M+CH3COO]- 554.09085 236.3
[M+Na-2H]- 516.05167 217.1
[M]+ 495.07645 215.6
[M]- 495.07755 215.6
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.