CID 93611

8-((alpha-ethoxycarbonyl)-p-toluoyl)-3-methyl-3,8-diazabicyclo(3.2.1)octane

Structural Information

Molecular Formula
C18H24N2O3
SMILES
CCOC(=O)CC1=CC=C(C=C1)C(=O)N2CC3CCN(C2C3)C
InChI
InChI=1S/C18H24N2O3/c1-3-23-17(21)11-13-4-6-15(7-5-13)18(22)20-12-14-8-9-19(2)16(20)10-14/h4-7,14,16H,3,8-12H2,1-2H3
InChIKey
QHCJVOUPWUIWLC-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(2-methyl-2,7-diazabicyclo[3.2.1]octane-7-carbonyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.17868 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.18596 177.3
[M+Na]+ 339.16790 182.2
[M-H]- 315.17140 179.8
[M+NH4]+ 334.21250 192.3
[M+K]+ 355.14184 178.9
[M+H-H2O]+ 299.17594 168.9
[M+HCOO]- 361.17688 191.2
[M+CH3COO]- 375.19253 207.8
[M+Na-2H]- 337.15335 176.2
[M]+ 316.17813 177.2
[M]- 316.17923 177.2
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.