CID 16227798

19597-16-1

Structural Information

Molecular Formula

C₈H₁₀ClNO

SMILES

CC1=CC(=C(N1)C)C(=O)CCl

InChI

InChI=1S/C8H10ClNO/c1-5-3-7(6(2)10-5)8(11)4-9/h3,10H,4H2,1-2H3

InChIKey

RUBYBHQAISBPNU-UHFFFAOYSA-N

Compound name

2-chloro-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 171.04509 Da
Monoisotopic Mass: 1.8
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]+	172.052366	134.4
[M+Na]+	194.034308	144.4
[M-H]-	170.037814	135.8
[M+NH4]+	189.078913	155.9
[M+K]+	210.008248	140.3
[M+H-H2O]+	154.042350	129.7
[M+HCOO]-	216.043291	152.0
[M+CH3COO]-	230.058941	176.5
[M+Na-2H]-	192.019756	137.2
[M]+	171.04454142	135.9
[M]-	171.04563858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe