CID 66978350

1158756-43-4

Structural Information

Molecular Formula

C₁₅H₂₀BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)CBr

InChI

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

InChIKey

QRHMCSWGZOZYDE-UHFFFAOYSA-N

Compound name

tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 325.06775 Da
Monoisotopic Mass: 3.2
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	170.8
[M+Na]+	348.056968	180.2
[M-H]-	324.060474	175.9
[M+NH4]+	343.101573	188.8
[M+K]+	364.030908	169.4
[M+H-H2O]+	308.065010	170.2
[M+HCOO]-	370.065951	184.9
[M+CH3COO]-	384.081601	203.9
[M+Na-2H]-	346.042416	176.0
[M]+	325.06720142	189.4
[M]-	325.06829858	189.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe