CID 4962000

852217-67-5

Structural Information

Molecular Formula

C₁₄H₁₄ClN₃O₂

SMILES

CC1=C(N(C(=C1C#N)NC(=O)CCl)CC2=CC=CO2)C

InChI

InChI=1S/C14H14ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h3-5H,6,8H2,1-2H3,(H,17,19)

InChIKey

YFLFNIONEHANRI-UHFFFAOYSA-N

Compound name

2-chloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.07745 Da
Monoisotopic Mass: 2.5
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]+	292.084726	168.9
[M+Na]+	314.066668	181.3
[M-H]-	290.070174	174.2
[M+NH4]+	309.111273	184.3
[M+K]+	330.040608	176.2
[M+H-H2O]+	274.074710	155.1
[M+HCOO]-	336.075651	186.0
[M+CH3COO]-	350.091301	212.4
[M+Na-2H]-	312.052116	169.0
[M]+	291.07690142	170.0
[M]-	291.07799858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.