CID 52344

4-anilinobutyronitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

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

InChI

InChI=1S/C10H12N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,9H2

InChIKey

QMBPIQSHYXCCMR-UHFFFAOYSA-N

Compound name

4-anilinobutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 160.10005 Da
Monoisotopic Mass: 1.6
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]+	161.10733	135.9
[M+Na]+	183.08927	144.3
[M-H]-	159.09277	138.7
[M+NH4]+	178.13387	154.2
[M+K]+	199.06321	140.9
[M+H-H2O]+	143.09731	123.3
[M+HCOO]-	205.09825	157.3
[M+CH3COO]-	219.11390	192.8
[M+Na-2H]-	181.07472	143.2
[M]+	160.09950	130.4
[M]-	160.10060	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe