CID 1537038

379244-16-3

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₂

SMILES

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)CCl

InChI

InChI=1S/C13H14ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3

InChIKey

FESSGZXDFUKCDD-UHFFFAOYSA-N

Compound name

2-chloro-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 251.0713 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]+	252.078576	155.5
[M+Na]+	274.060518	166.8
[M-H]-	250.064024	162.6
[M+NH4]+	269.105123	174.9
[M+K]+	290.034458	163.3
[M+H-H2O]+	234.068560	149.7
[M+HCOO]-	296.069501	175.8
[M+CH3COO]-	310.085151	192.8
[M+Na-2H]-	272.045966	156.8
[M]+	251.07075142	162.9
[M]-	251.07184858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.