CID 122242749

Schembl20717544

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

CC(C)(C)C#CC1=CC=C(C=C1)N

InChI

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

InChIKey

UGCNWQUQFVHZLR-UHFFFAOYSA-N

Compound name

4-(3,3-dimethylbut-1-ynyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 173.12045 Da
Monoisotopic Mass: 3.3
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]+	174.12773	145.5
[M+Na]+	196.10967	155.1
[M-H]-	172.11317	147.4
[M+NH4]+	191.15427	163.6
[M+K]+	212.08361	150.7
[M+H-H2O]+	156.11771	134.3
[M+HCOO]-	218.11865	162.3
[M+CH3COO]-	232.13430	191.0
[M+Na-2H]-	194.09512	149.9
[M]+	173.11990	138.6
[M]-	173.12100	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe