CID 59015713

740842-88-0

Structural Information

Molecular Formula

C₁₅H₂₀BrNO₂

SMILES

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

InChI

InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-6-11-4-5-13(16)10-12(11)7-9-17/h4-5,10H,6-9H2,1-3H3

InChIKey

UICPNVVRZYJXAM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 325.06775 Da
Monoisotopic Mass: 3.8
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