CID 2759966

120122-47-6

Structural Information

Molecular Formula

C₇H₅Cl₃N₂O₃

SMILES

CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H5Cl3N2O3/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10/h2-3H,1H3

InChIKey

WASYNLWEPOHNBM-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 213
Patents: 269.93658 Da
Monoisotopic Mass: 2.4
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]+	270.94386	150.6
[M+Na]+	292.92580	163.1
[M+NH4]+	287.97040	157.6
[M+K]+	308.89974	161.8
[M-H]-	268.92930	150.6
[M+Na-2H]-	290.91125	154.7
[M]+	269.93603	153.0
[M]-	269.93713	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe