CID 30603

Orthonil

Structural Information

Molecular Formula

C₁₀H₉Cl₂N

SMILES

CC1=C(C=CC=C1Cl)CC(C#N)Cl

InChI

InChI=1S/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3

InChIKey

YYJUXSGXHHPBTK-UHFFFAOYSA-N

Compound name

2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 191
Patents: 213.0112 Da
Monoisotopic Mass: 3.6
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]+	214.01848	143.1
[M+Na]+	236.00042	155.3
[M-H]-	212.00392	146.2
[M+NH4]+	231.04502	161.7
[M+K]+	251.97436	148.8
[M+H-H2O]+	196.00846	133.2
[M+HCOO]-	258.00940	154.4
[M+CH3COO]-	272.02505	198.8
[M+Na-2H]-	233.98587	146.9
[M]+	213.01065	141.4
[M]-	213.01175	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe