CID 2384619

568543-78-2

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

CC1=CC(=C(N1CC=C)C)C(=O)CCl

InChI

InChI=1S/C11H14ClNO/c1-4-5-13-8(2)6-10(9(13)3)11(14)7-12/h4,6H,1,5,7H2,2-3H3

InChIKey

OPQPMUYFVRBHLW-UHFFFAOYSA-N

Compound name

2-chloro-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.07639 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]+	212.083666	145.6
[M+Na]+	234.065608	156.0
[M-H]-	210.069114	148.3
[M+NH4]+	229.110213	166.5
[M+K]+	250.039548	151.4
[M+H-H2O]+	194.073650	140.5
[M+HCOO]-	256.074591	163.9
[M+CH3COO]-	270.090241	188.4
[M+Na-2H]-	232.051056	146.7
[M]+	211.07584142	149.8
[M]-	211.07693858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.