CID 2757608

288401-07-0

Structural Information

Molecular Formula

C₉H₈ClNO₄

SMILES

CC1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)C)Cl

InChI

InChI=1S/C9H8ClNO4/c1-4-7(10)3-6(5(2)12)9(13)8(4)11(14)15/h3,13H,1-2H3

InChIKey

UQVHWGGRXQWGGY-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 229.01419 Da
Monoisotopic Mass: 2.6
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]+	230.02147	143.0
[M+Na]+	252.00341	157.1
[M+NH4]+	247.04801	150.4
[M+K]+	267.97735	154.5
[M-H]-	228.00691	145.1
[M+Na-2H]-	249.98886	147.9
[M]+	229.01364	145.7
[M]-	229.01474	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe