CID 688237

84942-40-5

Structural Information

Molecular Formula

C₈H₆ClNO₄

SMILES

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

InChI

InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3

InChIKey

IUNBIQBAYUBIFD-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 214.99854 Da
Monoisotopic Mass: 2.3
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]+	216.00582	138.5
[M+Na]+	237.98776	152.4
[M+NH4]+	233.03236	146.1
[M+K]+	253.96170	149.9
[M-H]-	213.99126	140.6
[M+Na-2H]-	235.97321	143.9
[M]+	214.99799	141.2
[M]-	214.99909	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe