CID 10542950

196713-98-1

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₂

SMILES

CC1=C(N(C2=CC=CC=C12)C(=O)OC(C)(C)C)Br

InChI

InChI=1S/C14H16BrNO2/c1-9-10-7-5-6-8-11(10)16(12(9)15)13(17)18-14(2,3)4/h5-8H,1-4H3

InChIKey

NVJYNNQGUPOOCB-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromo-3-methylindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.03644 Da
Monoisotopic Mass: 4.7
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]+	310.04372	165.5
[M+Na]+	332.02566	179.3
[M-H]-	308.02916	172.5
[M+NH4]+	327.07026	186.6
[M+K]+	347.99960	168.3
[M+H-H2O]+	292.03370	165.8
[M+HCOO]-	354.03464	184.9
[M+CH3COO]-	368.05029	201.2
[M+Na-2H]-	330.01111	171.0
[M]+	309.03589	188.9
[M]-	309.03699	188.9

Literature stripe

literature stripe

Patent stripe

patents stripe