CID 135777632

56330-12-2

Structural Information

Molecular Formula
C21H19N3O6S
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)N3
InChI
InChI=1S/C21H19N3O6S/c1-3-24(4-2)13-6-5-12-9-16(21(26)30-18(12)10-13)19-22-17-8-7-14(31(27,28)29)11-15(17)20(25)23-19/h5-11H,3-4H2,1-2H3,(H,22,23,25)(H,27,28,29)
InChIKey
ICHGZQVONRUPNQ-UHFFFAOYSA-N
Compound name
2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

441.09946 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.10674 201.9
[M+Na]+ 464.08868 212.5
[M-H]- 440.09218 208.3
[M+NH4]+ 459.13328 208.6
[M+K]+ 480.06262 208.2
[M+H-H2O]+ 424.09672 192.2
[M+HCOO]- 486.09766 214.5
[M+CH3COO]- 500.11331 229.6
[M+Na-2H]- 462.07413 208.6
[M]+ 441.09891 210.2
[M]- 441.10001 210.2
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

patents stripe