CID 3053590

8-propionyl-3,8-diazabicyclo(3.2.1)octane-3-ethanol p-aminobenzoate (ester) hydrochloride

Structural Information

Molecular Formula
C18H25N3O3
SMILES
CCC(=O)N1C2CCC1CN(C2)CCOC(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H25N3O3/c1-2-17(22)21-15-7-8-16(21)12-20(11-15)9-10-24-18(23)13-3-5-14(19)6-4-13/h3-6,15-16H,2,7-12,19H2,1H3
InChIKey
DJKGWNZWUPAGHB-UHFFFAOYSA-N
Compound name
2-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1896 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.19688 180.6
[M+Na]+ 354.17882 184.5
[M-H]- 330.18232 182.5
[M+NH4]+ 349.22342 194.3
[M+K]+ 370.15276 181.0
[M+H-H2O]+ 314.18686 171.9
[M+HCOO]- 376.18780 194.9
[M+CH3COO]- 390.20345 212.4
[M+Na-2H]- 352.16427 179.3
[M]+ 331.18905 178.9
[M]- 331.19015 178.9
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.