CID 71302064

52578-60-6

Structural Information

Molecular Formula
C13H14BrNO3
SMILES
CC(C)(C)OC(=O)N1CC(=O)C2=C1C=C(C=C2)Br
InChI
InChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-7-11(16)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3
InChIKey
FDIAJSNCFFXYOX-UHFFFAOYSA-N
Compound name
tert-butyl 6-bromo-3-oxo-2H-indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.01572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02300 164.9
[M+Na]+ 334.00494 177.2
[M-H]- 310.00844 171.2
[M+NH4]+ 329.04954 185.5
[M+K]+ 349.97888 166.7
[M+H-H2O]+ 294.01298 165.3
[M+HCOO]- 356.01392 182.1
[M+CH3COO]- 370.02957 200.1
[M+Na-2H]- 331.99039 169.2
[M]+ 311.01517 185.9
[M]- 311.01627 185.9
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

No patent data available for this compound.