CID 73780

N,n-bis(2-cyanoethyl)aniline

Structural Information

Molecular Formula

C₁₂H₁₃N₃

SMILES

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

InChI

InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2

InChIKey

NSVHSAUVIFTVPN-UHFFFAOYSA-N

Compound name

3-[N-(2-cyanoethyl)anilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 332
Patents: 199.11095 Da
Monoisotopic Mass: 1.4
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]+	200.118226	156.9
[M+Na]+	222.100168	165.1
[M-H]-	198.103674	160.5
[M+NH4]+	217.144773	169.4
[M+K]+	238.074108	161.8
[M+H-H2O]+	182.108210	141.0
[M+HCOO]-	244.109151	170.4
[M+CH3COO]-	258.124801	220.6
[M+Na-2H]-	220.085616	159.5
[M]+	199.11040142	149.5
[M]-	199.11149858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe