CID 5270712

Schembl248126

Structural Information

Molecular Formula

C₁₃H₁₀F₃NO₃

SMILES

C1CC(=C(C1)C(=O)O)C(=O)NC2=C(C(=C(C=C2)F)F)F

InChI

InChI=1S/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)

InChIKey

DGFCQVSCSIBMIQ-UHFFFAOYSA-N

Compound name

2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 285.06128 Da
Monoisotopic Mass: 2.0
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]+	286.06856	157.6
[M+Na]+	308.05050	165.8
[M-H]-	284.05400	159.8
[M+NH4]+	303.09510	174.2
[M+K]+	324.02444	161.8
[M+H-H2O]+	268.05854	148.8
[M+HCOO]-	330.05948	176.9
[M+CH3COO]-	344.07513	200.2
[M+Na-2H]-	306.03595	155.9
[M]+	285.06073	152.9
[M]-	285.06183	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe