CID 15754147

2503209-35-4

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

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

InChI

InChI=1S/C10H12N2/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6H,12H2,1-2H3

InChIKey

OOSCSCBYFWCCDC-UHFFFAOYSA-N

Compound name

4-(2-aminopropan-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 160.10005 Da
Monoisotopic Mass: 1.1
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]+	161.10733	140.4
[M+Na]+	183.08927	149.9
[M-H]-	159.09277	143.5
[M+NH4]+	178.13387	158.9
[M+K]+	199.06321	146.9
[M+H-H2O]+	143.09731	128.6
[M+HCOO]-	205.09825	159.8
[M+CH3COO]-	219.11390	193.5
[M+Na-2H]-	181.07472	146.2
[M]+	160.09950	133.8
[M]-	160.10060	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe