CID 165445304

6-bromo-1-[(tert-butoxy)carbonyl]-2,3-dihydro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C14H16BrNO4
SMILES
CC(C)(C)OC(=O)N1C(CC2=C1C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C14H16BrNO4/c1-14(2,3)20-13(19)16-10-7-9(15)5-4-8(10)6-11(16)12(17)18/h4-5,7,11H,6H2,1-3H3,(H,17,18)
InChIKey
GMVHNOIEWLNIIL-UHFFFAOYSA-N
Compound name
6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.02628 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.03356 172.5
[M+Na]+ 364.01550 183.3
[M-H]- 340.01900 177.3
[M+NH4]+ 359.06010 191.0
[M+K]+ 379.98944 172.9
[M+H-H2O]+ 324.02354 172.9
[M+HCOO]- 386.02448 187.1
[M+CH3COO]- 400.04013 203.4
[M+Na-2H]- 362.00095 174.9
[M]+ 341.02573 192.8
[M]- 341.02683 192.8
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.