CID 5270600

Schembl248660

Structural Information

Molecular Formula

C₁₃H₁₁F₂NO₃

SMILES

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

InChI

InChI=1S/C13H11F2NO3/c14-9-5-2-6-10(11(9)15)16-12(17)7-3-1-4-8(7)13(18)19/h2,5-6H,1,3-4H2,(H,16,17)(H,18,19)

InChIKey

YJUMDCCHISBTDM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 66
Patents: 267.0707 Da
Monoisotopic Mass: 1.9
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]+	268.07798	155.3
[M+Na]+	290.05992	162.6
[M-H]-	266.06342	158.6
[M+NH4]+	285.10452	172.5
[M+K]+	306.03386	159.0
[M+H-H2O]+	250.06796	147.2
[M+HCOO]-	312.06890	175.8
[M+CH3COO]-	326.08455	196.2
[M+Na-2H]-	288.04537	154.9
[M]+	267.07015	151.3
[M]-	267.07125	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe