CID 44332179

Deschloro-(s)-efavirenz

Structural Information

Molecular Formula

C₁₄H₁₀F₃NO₂

SMILES

C1CC1C#C[C@]2(C3=CC=CC=C3NC(=O)O2)C(F)(F)F

InChI

InChI=1S/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)/t13-/m0/s1

InChIKey

PMAKZVLAJFKTHQ-ZDUSSCGKSA-N

Compound name

(4S)-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 281.06638 Da
Monoisotopic Mass: 3.4
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]+	282.073656	154.9
[M+Na]+	304.055598	171.3
[M-H]-	280.059104	157.0
[M+NH4]+	299.100203	166.1
[M+K]+	320.029538	162.0
[M+H-H2O]+	264.063640	142.8
[M+HCOO]-	326.064581	164.5
[M+CH3COO]-	340.080231	202.5
[M+Na-2H]-	302.041046	161.5
[M]+	281.06583142	148.5
[M]-	281.06692858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe