CID 68857000

Tert-butyl 4-bromo-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C13H14BrNO2
SMILES
CC(C)(C)OC(=O)C1=CC2=C(N1)C=CC=C2Br
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)11-7-8-9(14)5-4-6-10(8)15-11/h4-7,15H,1-3H3
InChIKey
ORDWBNAADSSUPV-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

295.02078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02806 162.2
[M+Na]+ 318.01000 175.0
[M-H]- 294.01350 167.6
[M+NH4]+ 313.05460 182.8
[M+K]+ 333.98394 163.4
[M+H-H2O]+ 278.01804 162.7
[M+HCOO]- 340.01898 180.4
[M+CH3COO]- 354.03463 195.5
[M+Na-2H]- 315.99545 168.3
[M]+ 295.02023 183.2
[M]- 295.02133 183.2
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