CID 21017217

(but-3-yn-1-yl)(propan-2-yl)amine hydrochloride

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CC(C)NCCC#C

InChI

InChI=1S/C7H13N/c1-4-5-6-8-7(2)3/h1,7-8H,5-6H2,2-3H3

InChIKey

CJRJJMCPNNLVTR-UHFFFAOYSA-N

Compound name

N-propan-2-ylbut-3-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 111.1048 Da
Monoisotopic Mass: 1.2
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]+	112.112076	124.4
[M+Na]+	134.094018	132.6
[M-H]-	110.097524	124.1
[M+NH4]+	129.138623	144.6
[M+K]+	150.067958	131.4
[M+H-H2O]+	94.102060	113.8
[M+HCOO]-	156.103001	142.3
[M+CH3COO]-	170.118651	183.1
[M+Na-2H]-	132.079466	129.4
[M]+	111.10425142	118.8
[M]-	111.10534858	118.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe