CID 71619417

1403030-29-4

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

CN1CCC2=C(C1=O)C=C(C=C2)Cl

InChI

InChI=1S/C10H10ClNO/c1-12-5-4-7-2-3-8(11)6-9(7)10(12)13/h2-3,6H,4-5H2,1H3

InChIKey

QWMNJWPHVFKOBD-UHFFFAOYSA-N

Compound name

7-chloro-2-methyl-3,4-dihydroisoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.04509 Da
Monoisotopic Mass: 2.0
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]+	196.052366	137.8
[M+Na]+	218.034308	148.1
[M-H]-	194.037814	141.1
[M+NH4]+	213.078913	158.4
[M+K]+	234.008248	143.6
[M+H-H2O]+	178.042350	132.3
[M+HCOO]-	240.043291	153.5
[M+CH3COO]-	254.058941	183.5
[M+Na-2H]-	216.019756	144.2
[M]+	195.04454142	138.3
[M]-	195.04563858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.