CID 118703492

1160357-42-5

Structural Information

Molecular Formula

C₈H₁₂BrNO₂

SMILES

CC(C)(C)OC(=O)NCC#CBr

InChI

InChI=1S/C8H12BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h6H2,1-3H3,(H,10,11)

InChIKey

QOXBTVNMYIHJJR-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-bromoprop-2-ynyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 233.00514 Da
Monoisotopic Mass: 2.1
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]+	234.01242	143.7
[M+Na]+	255.99436	155.5
[M-H]-	231.99786	144.8
[M+NH4]+	251.03896	162.8
[M+K]+	271.96830	145.4
[M+H-H2O]+	216.00240	137.8
[M+HCOO]-	278.00334	160.5
[M+CH3COO]-	292.01899	195.4
[M+Na-2H]-	253.97981	149.4
[M]+	233.00459	156.1
[M]-	233.00569	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe