CID 582475

3-(bromomethyl)-1h-indole, n-boc protected

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₂

SMILES

CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CBr

InChI

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

InChIKey

NRFDZZBPGMUOQD-UHFFFAOYSA-N

Compound name

tert-butyl 3-(bromomethyl)indole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
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]+	310.04372	166.4
[M+Na]+	332.02566	179.3
[M-H]-	308.02916	173.0
[M+NH4]+	327.07026	187.2
[M+K]+	347.99960	168.3
[M+H-H2O]+	292.03370	166.4
[M+HCOO]-	354.03464	185.7
[M+CH3COO]-	368.05029	200.0
[M+Na-2H]-	330.01111	172.4
[M]+	309.03589	189.4
[M]-	309.03699	189.4

Literature stripe

literature stripe

Patent stripe

patents stripe