CID 15174912

41910-53-6

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

C1C2=CC=CC=C2CN1C(=O)CCl

InChI

InChI=1S/C10H10ClNO/c11-5-10(13)12-6-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2

InChIKey

UGCFUIGORPBLAH-UHFFFAOYSA-N

Compound name

2-chloro-1-(1,3-dihydroisoindol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 195.04509 Da
Monoisotopic Mass: 1.4
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]+	196.05237	140.6
[M+Na]+	218.03431	149.8
[M-H]-	194.03781	143.6
[M+NH4]+	213.07891	162.5
[M+K]+	234.00825	145.5
[M+H-H2O]+	178.04235	135.0
[M+HCOO]-	240.04329	157.6
[M+CH3COO]-	254.05894	181.0
[M+Na-2H]-	216.01976	145.4
[M]+	195.04454	141.8
[M]-	195.04564	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe