CID 9861730

Atizoram

Structural Information

Molecular Formula
C18H24N2O3
SMILES
COC1=C(C=C(C=C1)C2CNC(=O)NC2)O[C@H]3C[C@@H]4CC[C@H]3C4
InChI
InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
InChIKey
LITNEAPWQHVPOK-FFSVYQOJSA-N
Compound name
5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

3033
Patents

316.17868 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.185956 175.3
[M+Na]+ 339.167898 179.5
[M-H]- 315.171404 178.5
[M+NH4]+ 334.212503 190.4
[M+K]+ 355.141838 174.2
[M+H-H2O]+ 299.175940 167.4
[M+HCOO]- 361.176881 187.3
[M+CH3COO]- 375.192531 183.7
[M+Na-2H]- 337.153346 172.4
[M]+ 316.17813142 169.6
[M]- 316.17922858 169.6
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