CID 58277873

876518-64-8

Structural Information

Molecular Formula

C₁₆H₂₂BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC2=C(CC1)C=C(C=C2)CBr

InChI

InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-8-6-13-5-4-12(11-17)10-14(13)7-9-18/h4-5,10H,6-9,11H2,1-3H3

InChIKey

ZGERKFKYESJACP-UHFFFAOYSA-N

Compound name

tert-butyl 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 339.0834 Da
Monoisotopic Mass: 3.7
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]+	340.090676	168.7
[M+Na]+	362.072618	176.4
[M-H]-	338.076124	174.9
[M+NH4]+	357.117223	185.2
[M+K]+	378.046558	170.0
[M+H-H2O]+	322.080660	168.7
[M+HCOO]-	384.081601	182.4
[M+CH3COO]-	398.097251	207.1
[M+Na-2H]-	360.058066	173.4
[M]+	339.08285142	183.8
[M]-	339.08394858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe