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]+ 332.196876 180.6
[M+Na]+ 354.178818 184.5
[M-H]- 330.182324 182.5
[M+NH4]+ 349.223423 194.3
[M+K]+ 370.152758 181.0
[M+H-H2O]+ 314.186860 171.9
[M+HCOO]- 376.187801 194.9
[M+CH3COO]- 390.203451 212.4
[M+Na-2H]- 352.164266 179.3
[M]+ 331.18905142 178.9
[M]- 331.19014858 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.