CID 105501913

5-chloro-2-(oxane-3-carbonyl)aniline hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

C1CC(COC1)C(=O)C2=C(C=C(C=C2)Cl)N

InChI

InChI=1S/C12H14ClNO2/c13-9-3-4-10(11(14)6-9)12(15)8-2-1-5-16-7-8/h3-4,6,8H,1-2,5,7,14H2

InChIKey

VALKJXLEEVOACY-UHFFFAOYSA-N

Compound name

(2-amino-4-chlorophenyl)-(oxan-3-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.0713 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]+	240.078576	153.0
[M+Na]+	262.060518	159.2
[M-H]-	238.064024	159.3
[M+NH4]+	257.105123	169.3
[M+K]+	278.034458	156.1
[M+H-H2O]+	222.068560	146.7
[M+HCOO]-	284.069501	168.2
[M+CH3COO]-	298.085151	191.5
[M+Na-2H]-	260.045966	156.1
[M]+	239.07075142	150.5
[M]-	239.07184858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.