CID 3084969

51228-92-3

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₂

SMILES

CC1=CC(=CC=C1)N(CCC#N)CCOC(=O)C

InChI

InChI=1S/C14H18N2O2/c1-12-5-3-6-14(11-12)16(8-4-7-15)9-10-18-13(2)17/h3,5-6,11H,4,8-10H2,1-2H3

InChIKey

OYYRZXBLVRUYIN-UHFFFAOYSA-N

Compound name

2-[N-(2-cyanoethyl)-3-methylanilino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 246.13683 Da
Monoisotopic Mass: 2.0
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]+	247.14411	158.7
[M+Na]+	269.12605	169.0
[M+NH4]+	264.17065	162.4
[M+K]+	285.09999	159.8
[M-H]-	245.12955	153.4
[M+Na-2H]-	267.11150	161.5
[M]+	246.13628	157.7
[M]-	246.13738	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe