CID 110250

68427-37-2

Structural Information

Molecular Formula
C20H18N2O6S
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(O3)C=CC(=C4)S(=O)(=O)O
InChI
InChI=1S/C20H18N2O6S/c1-3-22(4-2)13-6-5-12-9-15(20(23)28-18(12)10-13)19-21-16-11-14(29(24,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H,24,25,26)
InChIKey
VUXZSPWJVRUDAW-UHFFFAOYSA-N
Compound name
2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

414.08856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09584 195.2
[M+Na]+ 437.07778 206.4
[M-H]- 413.08128 205.5
[M+NH4]+ 432.12238 206.0
[M+K]+ 453.05172 204.9
[M+H-H2O]+ 397.08582 188.0
[M+HCOO]- 459.08676 211.3
[M+CH3COO]- 473.10241 225.1
[M+Na-2H]- 435.06323 201.0
[M]+ 414.08801 206.6
[M]- 414.08911 206.6
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

patents stripe