CID 19819729

1-(propan-2-yl)-2,5-dihydro-1h-pyrrole

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CC(C)N1CC=CC1

InChI

InChI=1S/C7H13N/c1-7(2)8-5-3-4-6-8/h3-4,7H,5-6H2,1-2H3

InChIKey

MXJXGVAHWNWPHD-UHFFFAOYSA-N

Compound name

1-propan-2-yl-2,5-dihydropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 111.1048 Da
Monoisotopic Mass: 1.3
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]+	112.112076	123.9
[M+Na]+	134.094018	130.8
[M-H]-	110.097524	125.9
[M+NH4]+	129.138623	147.1
[M+K]+	150.067958	130.5
[M+H-H2O]+	94.102060	118.0
[M+HCOO]-	156.103001	146.1
[M+CH3COO]-	170.118651	169.4
[M+Na-2H]-	132.079466	128.6
[M]+	111.10425142	122.2
[M]-	111.10534858	122.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe