CID 3019968

84603-14-5

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

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

InChI

InChI=1S/C12H15N/c1-12(2,3)11-6-4-5-10(9-11)7-8-13/h4-6,9H,7H2,1-3H3

InChIKey

MTMAASUQMKRKKW-UHFFFAOYSA-N

Compound name

2-(3-tert-butylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 173.12045 Da
Monoisotopic Mass: 3.2
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]+	174.127726	142.6
[M+Na]+	196.109668	152.4
[M-H]-	172.113174	146.1
[M+NH4]+	191.154273	161.4
[M+K]+	212.083608	149.1
[M+H-H2O]+	156.117710	130.9
[M+HCOO]-	218.118651	161.2
[M+CH3COO]-	232.134301	194.6
[M+Na-2H]-	194.095116	148.5
[M]+	173.11990142	138.3
[M]-	173.12099858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe