CID 2998905

382592-80-5

Structural Information

Molecular Formula

C₁₇H₁₅F₃N₂O₅S

SMILES

COC1=C(C=CC(=C1)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CS3)O

InChI

InChI=1S/C17H15F3N2O5S/c1-27-10-7-8(4-5-9(10)23)13-12(14(24)11-3-2-6-28-11)16(26,17(18,19)20)22-15(25)21-13/h2-7,12-13,23,26H,1H3,(H2,21,22,25)

InChIKey

UYRFCBZILYXXIW-UHFFFAOYSA-N

Compound name

4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 416.06537 Da
Monoisotopic Mass: 2.6
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]+	417.072646	189.0
[M+Na]+	439.054588	196.0
[M-H]-	415.058094	187.4
[M+NH4]+	434.099193	198.0
[M+K]+	455.028528	189.7
[M+H-H2O]+	399.062630	180.4
[M+HCOO]-	461.063571	192.3
[M+CH3COO]-	475.079221	211.0
[M+Na-2H]-	437.040036	186.0
[M]+	416.06482142	183.5
[M]-	416.06591858	183.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.