CID 155481

70275-59-1

Structural Information

Molecular Formula

C₈H₁₆N

SMILES

C[N+]12CCC(CC1)CC2

InChI

InChI=1S/C8H16N/c1-9-5-2-8(3-6-9)4-7-9/h8H,2-7H2,1H3/q+1

InChIKey

MFQQHFRKVCFEBQ-UHFFFAOYSA-N

Compound name

1-methyl-1-azoniabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 259
Patents: 126.12827 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]+	127.13555	124.3
[M+Na]+	149.11749	129.0
[M-H]-	125.12099	120.3
[M+NH4]+	144.16209	151.4
[M+K]+	165.09143	121.9
[M+H-H2O]+	109.12553	122.0
[M+HCOO]-	171.12647	135.4
[M+CH3COO]-	185.14212	169.9
[M+Na-2H]-	147.10294	139.6
[M]+	126.12772	122.0
[M]-	126.12882	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe