CID 46739291

Tert-butyl n-[(4-bromothiophen-2-yl)methyl]carbamate

Structural Information

Molecular Formula

C₁₀H₁₄BrNO₂S

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CS1)Br

InChI

InChI=1S/C10H14BrNO2S/c1-10(2,3)14-9(13)12-5-8-4-7(11)6-15-8/h4,6H,5H2,1-3H3,(H,12,13)

InChIKey

QWJRQWPEJVQCHU-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-bromothiophen-2-yl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 290.99286 Da
Monoisotopic Mass: 2.8
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]+	292.000136	155.2
[M+Na]+	313.982078	166.4
[M-H]-	289.985584	161.8
[M+NH4]+	309.026683	176.9
[M+K]+	329.956018	155.2
[M+H-H2O]+	273.990120	155.1
[M+HCOO]-	335.991061	171.7
[M+CH3COO]-	350.006711	196.0
[M+Na-2H]-	311.967526	158.4
[M]+	290.99231142	177.0
[M]-	290.99340858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe