CID 89996

23082-50-0

Structural Information

Molecular Formula

C₈H₆ClNO₃

SMILES

CC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl

InChI

InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3

InChIKey

PNXVQYABDFYOFY-UHFFFAOYSA-N

Compound name

1-(2-chloro-5-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 214
Patents: 199.00362 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]+	200.01090	135.5
[M+Na]+	221.99284	150.1
[M+NH4]+	217.03744	144.0
[M+K]+	237.96678	146.5
[M-H]-	197.99634	138.6
[M+Na-2H]-	219.97829	142.1
[M]+	199.00307	138.6
[M]-	199.00417	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe