CID 2095680

2-chloro-1-(1-cyclopropyl-2,5-dimethyl-1h-pyrrol-3-yl)ethan-1-one

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

CC1=CC(=C(N1C2CC2)C)C(=O)CCl

InChI

InChI=1S/C11H14ClNO/c1-7-5-10(11(14)6-12)8(2)13(7)9-3-4-9/h5,9H,3-4,6H2,1-2H3

InChIKey

VDOWBQXUDGEQHE-UHFFFAOYSA-N

Compound name

2-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.07639 Da
Monoisotopic Mass: 2.2
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	144.4
[M+Na]+	234.065608	155.9
[M-H]-	210.069114	150.8
[M+NH4]+	229.110213	160.2
[M+K]+	250.039548	150.6
[M+H-H2O]+	194.073650	138.4
[M+HCOO]-	256.074591	162.8
[M+CH3COO]-	270.090241	190.8
[M+Na-2H]-	232.051056	145.9
[M]+	211.07584142	150.1
[M]-	211.07693858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.