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 200.4
[M+Na]+ 464.08868 215.7
[M+NH4]+ 459.13328 205.1
[M+K]+ 480.06262 208.5
[M-H]- 440.09218 204.2
[M+Na-2H]- 462.07413 206.4
[M]+ 441.09891 204.2
[M]- 441.10001 204.2
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