CID 2743590

Maybridge1_008313

Structural Information

Molecular Formula

C₁₂H₈F₃NO₃

SMILES

C#CCOC(=O)NC(=O)C1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C12H8F3NO3/c1-2-7-19-11(18)16-10(17)8-3-5-9(6-4-8)12(13,14)15/h1,3-6H,7H2,(H,16,17,18)

InChIKey

VDGWXHKPCIUZGT-UHFFFAOYSA-N

Compound name

prop-2-ynyl N-[4-(trifluoromethyl)benzoyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 271.04562 Da
Monoisotopic Mass: 2.4
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]+	272.052896	156.5
[M+Na]+	294.034838	165.5
[M-H]-	270.038344	154.8
[M+NH4]+	289.079443	170.3
[M+K]+	310.008778	162.0
[M+H-H2O]+	254.042880	142.0
[M+HCOO]-	316.043821	170.1
[M+CH3COO]-	330.059471	203.1
[M+Na-2H]-	292.020286	158.1
[M]+	271.04507142	148.2
[M]-	271.04616858	148.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.