CID 70652813

1352724-25-4

Structural Information

Molecular Formula

C₁₁H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC(=CC1)CBr

InChI

InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8H2,1-3H3

InChIKey

JCJDUPMRVJZCPN-UHFFFAOYSA-N

Compound name

tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 275.0521 Da
Monoisotopic Mass: 1.9
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]+	276.05938	156.9
[M+Na]+	298.04132	166.2
[M-H]-	274.04482	161.3
[M+NH4]+	293.08592	175.8
[M+K]+	314.01526	156.2
[M+H-H2O]+	258.04936	156.6
[M+HCOO]-	320.05030	172.5
[M+CH3COO]-	334.06595	193.9
[M+Na-2H]-	296.02677	161.9
[M]+	275.05155	175.0
[M]-	275.05265	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe