CID 64615

5-bromonicotinic acid, beta-(n-methyl-n-(adamant-1-yl)amino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C19H25BrN2O2
SMILES
CN(CCOC(=O)C1=CC(=CN=C1)Br)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C19H25BrN2O2/c1-22(2-3-24-18(23)16-7-17(20)12-21-11-16)19-8-13-4-14(9-19)6-15(5-13)10-19/h7,11-15H,2-6,8-10H2,1H3
InChIKey
JYYZSUSOIZZDDM-UHFFFAOYSA-N
Compound name
2-[1-adamantyl(methyl)amino]ethyl 5-bromopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.10995 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11723 185.0
[M+Na]+ 415.09917 187.6
[M-H]- 391.10267 184.9
[M+NH4]+ 410.14377 204.9
[M+K]+ 431.07311 178.5
[M+H-H2O]+ 375.10721 181.9
[M+HCOO]- 437.10815 189.4
[M+CH3COO]- 451.12380 192.6
[M+Na-2H]- 413.08462 193.5
[M]+ 392.10940 204.2
[M]- 392.11050 204.2
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.