CID 20118611

4-((isopropylamino)methyl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₄N₂

SMILES

CC(C)NCC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H14N2/c1-9(2)13-8-11-5-3-10(7-12)4-6-11/h3-6,9,13H,8H2,1-2H3

InChIKey

VVLNSEKTUWLLMY-UHFFFAOYSA-N

Compound name

4-[(propan-2-ylamino)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 174.11569 Da
Monoisotopic Mass: 1.8
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]+	175.12297	142.0
[M+Na]+	197.10491	153.5
[M+NH4]+	192.14951	147.3
[M+K]+	213.07885	143.6
[M-H]-	173.10841	137.7
[M+Na-2H]-	195.09036	146.3
[M]+	174.11514	141.6
[M]-	174.11624	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe