CID 2277

Azepexole

Structural Information

Molecular Formula
C9H15N3O
SMILES
CCN1CCC2=C(CC1)OC(=N2)N
InChI
InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)
InChIKey
ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Compound name
6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

228
References

555
Patents

181.1215 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.128776 136.6
[M+Na]+ 204.110718 143.0
[M-H]- 180.114224 139.8
[M+NH4]+ 199.155323 154.0
[M+K]+ 220.084658 145.3
[M+H-H2O]+ 164.118760 128.9
[M+HCOO]- 226.119701 155.4
[M+CH3COO]- 240.135351 148.7
[M+Na-2H]- 202.096166 141.7
[M]+ 181.12095142 132.2
[M]- 181.12204858 132.2
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