CID 9797360

Ssr180711

Structural Information

Molecular Formula

C₁₄H₁₇BrN₂O₂

SMILES

C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br

InChI

InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2

InChIKey

RXLOZRCLQMJJLC-UHFFFAOYSA-N

Compound name

(4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 34
References: 463
Patents: 324.04733 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.05461	169.7
[M+Na]+	347.03655	179.8
[M-H]-	323.04005	173.6
[M+NH4]+	342.08115	187.4
[M+K]+	363.01049	171.6
[M+H-H2O]+	307.04459	172.7
[M+HCOO]-	369.04553	178.1
[M+CH3COO]-	383.06118	179.5
[M+Na-2H]-	345.02200	178.5
[M]+	324.04678	183.0
[M]-	324.04788	183.0

Literature stripe

literature stripe

Patent stripe

patents stripe