CID 49853504

Tert-butyl 4-bromo-2,3-dihydro-1h-isoindole-2-carboxylate

Structural Information

Molecular Formula
C13H16BrNO2
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C(=CC=C2)Br
InChI
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h4-6H,7-8H2,1-3H3
InChIKey
BFCZVUVSPUKWET-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

297.03644 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.043716 164.7
[M+Na]+ 320.025658 176.2
[M-H]- 296.029164 170.7
[M+NH4]+ 315.070263 185.8
[M+K]+ 335.999598 165.7
[M+H-H2O]+ 280.033700 165.0
[M+HCOO]- 342.034641 181.7
[M+CH3COO]- 356.050291 197.8
[M+Na-2H]- 318.011106 169.4
[M]+ 297.03589142 184.7
[M]- 297.03698858 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe