CID 722357

304685-85-6

Structural Information

Molecular Formula

C₁₄H₁₄ClNO

SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)CCl

InChI

InChI=1S/C14H14ClNO/c1-10-8-13(14(17)9-15)11(2)16(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

InChIKey

QSYYGYUKZQOGRQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 247.07639 Da
Monoisotopic Mass: 3.4
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]+	248.08367	154.5
[M+Na]+	270.06561	164.7
[M-H]-	246.06911	160.4
[M+NH4]+	265.11021	173.6
[M+K]+	286.03955	159.4
[M+H-H2O]+	230.07365	147.9
[M+HCOO]-	292.07459	173.2
[M+CH3COO]-	306.09024	193.7
[M+Na-2H]-	268.05106	156.2
[M]+	247.07584	158.2
[M]-	247.07694	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe