CID 130928498

1-(but-3-yn-1-yl)-3,3-dimethylazepane

Structural Information

Molecular Formula
C12H21N
SMILES
CC1(CCCCN(C1)CCC#C)C
InChI
InChI=1S/C12H21N/c1-4-5-9-13-10-7-6-8-12(2,3)11-13/h1H,5-11H2,2-3H3
InChIKey
AGXBQSJVQUEGNI-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-3,3-dimethylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.1674 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.174676 133.9
[M+Na]+ 202.156618 140.1
[M-H]- 178.160124 135.3
[M+NH4]+ 197.201223 151.1
[M+K]+ 218.130558 139.3
[M+H-H2O]+ 162.164660 122.6
[M+HCOO]- 224.165601 146.5
[M+CH3COO]- 238.181251 192.7
[M+Na-2H]- 200.142066 137.7
[M]+ 179.16685142 123.8
[M]- 179.16794858 123.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.