CID 487647

Chembl346585

Structural Information

Molecular Formula

C₁₄H₉ClF₃NO₆S

SMILES

C1CC1C#C[C@]2(C3=C(C(=CC(=C3)Cl)OS(=O)(=O)O)NC(=O)O2)C(F)(F)F

InChI

InChI=1S/C14H9ClF3NO6S/c15-8-5-9-11(10(6-8)25-26(21,22)23)19-12(20)24-13(9,14(16,17)18)4-3-7-1-2-7/h5-7H,1-2H2,(H,19,20)(H,21,22,23)/t13-/m0/s1

InChIKey

WIFVSIXVHKVBPE-ZDUSSCGKSA-N

Compound name

[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-8-yl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 410.97913 Da
Monoisotopic Mass: 3.1
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]+	411.986406	175.7
[M+Na]+	433.968348	192.4
[M-H]-	409.971854	177.3
[M+NH4]+	429.012953	183.0
[M+K]+	449.942288	183.6
[M+H-H2O]+	393.976390	166.2
[M+HCOO]-	455.977331	175.1
[M+CH3COO]-	469.992981	215.8
[M+Na-2H]-	431.953796	180.9
[M]+	410.97858142	175.9
[M]-	410.97967858	175.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.