CID 16102683

Tert-butyl 5-bromoisoindoline-2-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

297.03644 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.04372 162.3
[M+Na]+ 320.02566 163.9
[M+NH4]+ 315.07026 166.3
[M+K]+ 335.99960 166.0
[M-H]- 296.02916 161.2
[M+Na-2H]- 318.01111 162.9
[M]+ 297.03589 160.9
[M]- 297.03699 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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