CID 3071100

P-chloro-beta-methylhydrocinnamonitrile

Structural Information

Molecular Formula

C₁₀H₁₀ClN

SMILES

CC(CC#N)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H10ClN/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,8H,6H2,1H3

InChIKey

VHMBYIQGEOYEDY-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 179.05017 Da
Monoisotopic Mass: 2.8
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]+	180.05745	138.0
[M+Na]+	202.03939	148.9
[M-H]-	178.04289	141.3
[M+NH4]+	197.08399	157.1
[M+K]+	218.01333	143.8
[M+H-H2O]+	162.04743	127.0
[M+HCOO]-	224.04837	153.7
[M+CH3COO]-	238.06402	193.7
[M+Na-2H]-	200.02484	143.0
[M]+	179.04962	134.8
[M]-	179.05072	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe