CID 458679

3-isopropylaniline

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CC(C)C1=CC(=CC=C1)N

InChI

InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3

InChIKey

XCCNRBCNYGWTQX-UHFFFAOYSA-N

Compound name

3-propan-2-ylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2204
Patents: 135.1048 Da
Monoisotopic Mass: 2.2
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]+	136.11208	128.5
[M+Na]+	158.09402	141.0
[M+NH4]+	153.13862	138.0
[M+K]+	174.06796	134.5
[M-H]-	134.09752	131.9
[M+Na-2H]-	156.07947	136.0
[M]+	135.10425	131.2
[M]-	135.10535	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe