CID 12688821

1-(prop-2-yn-1-yl)azepane

Structural Information

Molecular Formula
C9H15N
SMILES
C#CCN1CCCCCC1
InChI
InChI=1S/C9H15N/c1-2-7-10-8-5-3-4-6-9-10/h1H,3-9H2
InChIKey
ZGDDMEFVIIIJBM-UHFFFAOYSA-N
Compound name
1-prop-2-ynylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

137.12045 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.12773 122.9
[M+Na]+ 160.10967 128.3
[M-H]- 136.11317 123.9
[M+NH4]+ 155.15427 139.5
[M+K]+ 176.08361 128.8
[M+H-H2O]+ 120.11771 111.3
[M+HCOO]- 182.11865 136.2
[M+CH3COO]- 196.13430 184.6
[M+Na-2H]- 158.09512 127.6
[M]+ 137.11990 111.3
[M]- 137.12100 111.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe