CID 154699608

Ns00117364

Structural Information

Molecular Formula

C₁₆H₁₁F₃N₂O₇S

SMILES

CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)NO)F)NOS(=O)(=O)O)F

InChI

InChI=1S/C16H11F3N2O7S/c1-6-13(18)15(21-28-29(24,25)26)12-10(22)5-11(27-16(12)14(6)19)7-2-3-9(20-23)8(17)4-7/h2-5,20-21,23H,1H3,(H,24,25,26)

InChIKey

GECZFGWGPXYRIH-UHFFFAOYSA-N

Compound name

[[6,8-difluoro-2-[3-fluoro-4-(hydroxyamino)phenyl]-7-methyl-4-oxochromen-5-yl]amino] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 432.0239 Da
Monoisotopic Mass: 3.0
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]+	433.031176	190.1
[M+Na]+	455.013118	200.8
[M-H]-	431.016624	193.3
[M+NH4]+	450.057723	198.2
[M+K]+	470.987058	197.0
[M+H-H2O]+	415.021160	179.5
[M+HCOO]-	477.022101	203.0
[M+CH3COO]-	491.037751	227.9
[M+Na-2H]-	452.998566	193.8
[M]+	432.02335142	193.7
[M]-	432.02444858	193.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.