CID 64608

5-bromonicotinic acid adamant-1-yl ester

Structural Information

Molecular Formula
C16H18BrNO2
SMILES
C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC(=CN=C4)Br
InChI
InChI=1S/C16H18BrNO2/c17-14-4-13(8-18-9-14)15(19)20-16-5-10-1-11(6-16)3-12(2-10)7-16/h4,8-12H,1-3,5-7H2
InChIKey
MWKLRJJNUUZQOJ-UHFFFAOYSA-N
Compound name
1-adamantyl 5-bromopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0521 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05938 170.4
[M+Na]+ 358.04132 175.3
[M-H]- 334.04482 170.2
[M+NH4]+ 353.08592 192.6
[M+K]+ 374.01526 165.6
[M+H-H2O]+ 318.04936 168.4
[M+HCOO]- 380.05030 174.8
[M+CH3COO]- 394.06595 179.5
[M+Na-2H]- 356.02677 180.5
[M]+ 335.05155 188.6
[M]- 335.05265 188.6
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.