CID 3068066

3-(4-aminobenzoyl)-5,7,7-trimethyl-6-oxa-3-azatricyclo(3.2.2.0(sup 2,4))nonane

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CC1(C2CCC(O1)(C3C2N3C(=O)C4=CC=C(C=C4)N)C)C
InChI
InChI=1S/C17H22N2O2/c1-16(2)12-8-9-17(3,21-16)14-13(12)19(14)15(20)10-4-6-11(18)7-5-10/h4-7,12-14H,8-9,18H2,1-3H3
InChIKey
ITKZVYQWRUHFJE-UHFFFAOYSA-N
Compound name
(4-aminophenyl)-(5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.16812 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 165.1
[M+Na]+ 309.15734 178.6
[M+NH4]+ 304.20194 178.3
[M+K]+ 325.13128 169.7
[M-H]- 285.16084 175.1
[M+Na-2H]- 307.14279 169.9
[M]+ 286.16757 171.5
[M]- 286.16867 171.5
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.