CID 170455744

(4s)-6-chloro-4-[2-(2-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula

C₁₄H₉ClF₃NO₃

SMILES

C1C(C1O)C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F

InChI

InChI=1S/C14H9ClF3NO3/c15-8-1-2-10-9(6-8)13(14(16,17)18,22-12(21)19-10)4-3-7-5-11(7)20/h1-2,6-7,11,20H,5H2,(H,19,21)/t7?,11?,13-/m0/s1

InChIKey

SMUBYHPDCZFGET-LWLBFAEVSA-N

Compound name

(4S)-6-chloro-4-[2-(2-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.0223 Da
Monoisotopic Mass: 2.7
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]+	332.029576	158.5
[M+Na]+	354.011518	176.4
[M-H]-	330.015024	159.9
[M+NH4]+	349.056123	168.6
[M+K]+	369.985458	165.6
[M+H-H2O]+	314.019560	148.0
[M+HCOO]-	376.020501	163.0
[M+CH3COO]-	390.036151	207.6
[M+Na-2H]-	351.996966	163.9
[M]+	331.02175142	154.5
[M]-	331.02284858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.