CID 21035386

201342-42-9

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)CBr

InChI

InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6H,7-9H2,1-3H3

InChIKey

LOERYTVWGCNDQL-UHFFFAOYSA-N

Compound name

tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 311.0521 Da
Monoisotopic Mass: 2.7
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]+	312.059376	169.4
[M+Na]+	334.041318	180.5
[M-H]-	310.044824	175.3
[M+NH4]+	329.085923	189.9
[M+K]+	350.015258	169.7
[M+H-H2O]+	294.049360	169.6
[M+HCOO]-	356.050301	186.1
[M+CH3COO]-	370.065951	200.6
[M+Na-2H]-	332.026766	173.6
[M]+	311.05155142	189.8
[M]-	311.05264858	189.8

Literature stripe

literature stripe

Patent stripe

patents stripe