CID 95970339

Rac-(3r,5s)-3,5-dimethylazepane

Structural Information

Molecular Formula
C8H17N
SMILES
C[C@@H]1CCNC[C@@H](C1)C
InChI
InChI=1S/C8H17N/c1-7-3-4-9-6-8(2)5-7/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKey
JUFCUCAZFRNTIB-HTQZYQBOSA-N
Compound name
(3R,5S)-3,5-dimethylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.1361 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.14338 124.2
[M+Na]+ 150.12532 127.5
[M-H]- 126.12882 125.5
[M+NH4]+ 145.16992 142.9
[M+K]+ 166.09926 130.0
[M+H-H2O]+ 110.13336 118.7
[M+HCOO]- 172.13430 141.3
[M+CH3COO]- 186.14995 173.0
[M+Na-2H]- 148.11077 128.7
[M]+ 127.13555 115.5
[M]- 127.13665 115.5
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.