CID 62249

68427-35-0

Structural Information

Molecular Formula

C₂₀H₁₉N₃O₅S

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(O3)C=CC(=C4)S(=O)(=O)N

InChI

InChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)

InChIKey

SDUIURJVOCHJCO-UHFFFAOYSA-N

Compound name

2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 181
Patents: 413.10455 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	414.111826	197.3
[M+Na]+	436.093768	208.4
[M-H]-	412.097274	208.2
[M+NH4]+	431.138373	208.3
[M+K]+	452.067708	206.4
[M+H-H2O]+	396.101810	189.6
[M+HCOO]-	458.102751	215.0
[M+CH3COO]-	472.118401	229.7
[M+Na-2H]-	434.079216	202.9
[M]+	413.10400142	207.4
[M]-	413.10509858	207.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe