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]+ 180.17468 133.9
[M+Na]+ 202.15662 140.1
[M-H]- 178.16012 135.3
[M+NH4]+ 197.20122 151.1
[M+K]+ 218.13056 139.3
[M+H-H2O]+ 162.16466 122.6
[M+HCOO]- 224.16560 146.5
[M+CH3COO]- 238.18125 192.7
[M+Na-2H]- 200.14207 137.7
[M]+ 179.16685 123.8
[M]- 179.16795 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.