CID 14616863

127956-25-6

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)CBr

InChI

InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-7-6-11-5-4-10(9-15)8-12(11)16/h4-8H,9H2,1-3H3

InChIKey

PFUSKZCXUUIMNV-UHFFFAOYSA-N

Compound name

tert-butyl 6-(bromomethyl)indole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.03644 Da
Monoisotopic Mass: 3.8
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]+	310.043716	166.4
[M+Na]+	332.025658	179.3
[M-H]-	308.029164	173.0
[M+NH4]+	327.070263	187.2
[M+K]+	347.999598	168.3
[M+H-H2O]+	292.033700	166.4
[M+HCOO]-	354.034641	185.7
[M+CH3COO]-	368.050291	200.0
[M+Na-2H]-	330.011106	172.4
[M]+	309.03589142	189.4
[M]-	309.03698858	189.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.