CID 82490308

1262409-50-6

Structural Information

Molecular Formula

C₁₅H₂₀BrNO₂

SMILES

CC1(CN(C2=C1C=C(C=C2)Br)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C15H20BrNO2/c1-14(2,3)19-13(18)17-9-15(4,5)11-8-10(16)6-7-12(11)17/h6-8H,9H2,1-5H3

InChIKey

IRWXXSTYTJXIMA-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-3,3-dimethyl-2H-indole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 325.06775 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.075026	170.2
[M+Na]+	348.056968	182.6
[M-H]-	324.060474	176.6
[M+NH4]+	343.101573	192.5
[M+K]+	364.030908	171.9
[M+H-H2O]+	308.065010	171.4
[M+HCOO]-	370.065951	186.6
[M+CH3COO]-	384.081601	204.1
[M+Na-2H]-	346.042416	174.8
[M]+	325.06720142	191.7
[M]-	325.06829858	191.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe