CID 52317084

1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula
C10H18N4O
SMILES
CCC1=NC(=NO1)CN2CCCNCC2
InChI
InChI=1S/C10H18N4O/c1-2-10-12-9(13-15-10)8-14-6-3-4-11-5-7-14/h11H,2-8H2,1H3
InChIKey
PTFRHAMKQKTEMK-UHFFFAOYSA-N
Compound name
3-(1,4-diazepan-1-ylmethyl)-5-ethyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.14806 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.15534 145.9
[M+Na]+ 233.13728 150.4
[M-H]- 209.14078 146.9
[M+NH4]+ 228.18188 157.6
[M+K]+ 249.11122 151.9
[M+H-H2O]+ 193.14532 134.4
[M+HCOO]- 255.14626 160.0
[M+CH3COO]- 269.16191 155.5
[M+Na-2H]- 231.12273 149.1
[M]+ 210.14751 139.6
[M]- 210.14861 139.6
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.