CID 53397001

740842-89-1

Structural Information

Molecular Formula

C₁₅H₂₀BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCCC2=C(C1)C=CC(=C2)Br

InChI

InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-4-5-11-9-13(16)7-6-12(11)10-17/h6-7,9H,4-5,8,10H2,1-3H3

InChIKey

IYEKKKPZDSSCCE-UHFFFAOYSA-N

Compound name

tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 325.06775 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]+	326.075026	164.2
[M+Na]+	348.056968	172.3
[M-H]-	324.060474	170.6
[M+NH4]+	343.101573	181.3
[M+K]+	364.030908	166.2
[M+H-H2O]+	308.065010	164.5
[M+HCOO]-	370.065951	178.2
[M+CH3COO]-	384.081601	204.4
[M+Na-2H]-	346.042416	169.4
[M]+	325.06720142	179.0
[M]-	325.06829858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe