CID 112757

61852-40-2

Structural Information

Molecular Formula

C₁₃H₁₈N₂

SMILES

CCCCN(CCC#N)C1=CC=CC=C1

InChI

InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3

InChIKey

KMGZOJSHGRNXOC-UHFFFAOYSA-N

Compound name

3-(N-butylanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 73
Patents: 202.147 Da
Monoisotopic Mass: 3.0
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]+	203.154276	148.3
[M+Na]+	225.136218	155.7
[M-H]-	201.139724	151.9
[M+NH4]+	220.180823	165.7
[M+K]+	241.110158	152.8
[M+H-H2O]+	185.144260	134.9
[M+HCOO]-	247.145201	169.3
[M+CH3COO]-	261.160851	204.1
[M+Na-2H]-	223.121666	153.4
[M]+	202.14645142	144.9
[M]-	202.14754858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe