CID 52982

6-azabicyclo(3.2.1)octane, 6,7-dimethyl-1-(m-hydroxyphenyl)-, 3-pyridinecarboxylate (ester), hydrochloride

Structural Information

Molecular Formula
C21H24N2O2
SMILES
CC1C2(CCCC(C2)N1C)C3=CC(=CC=C3)OC(=O)C4=CN=CC=C4
InChI
InChI=1S/C21H24N2O2/c1-15-21(10-4-8-18(13-21)23(15)2)17-7-3-9-19(12-17)25-20(24)16-6-5-11-22-14-16/h3,5-7,9,11-12,14-15,18H,4,8,10,13H2,1-2H3
InChIKey
FNSLGCOOWYVZGC-UHFFFAOYSA-N
Compound name
[3-(6,7-dimethyl-6-azabicyclo[3.2.1]octan-1-yl)phenyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.18378 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19106 182.8
[M+Na]+ 359.17300 188.7
[M-H]- 335.17650 188.6
[M+NH4]+ 354.21760 198.5
[M+K]+ 375.14694 183.7
[M+H-H2O]+ 319.18104 172.6
[M+HCOO]- 381.18198 197.6
[M+CH3COO]- 395.19763 192.1
[M+Na-2H]- 357.15845 184.0
[M]+ 336.18323 181.1
[M]- 336.18433 181.1
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

patents stripe