CID 49853504

1035235-27-8

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

148
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

No literature data available for this compound.

Patent stripe

patents stripe