CID 14143864

85069-60-9

Structural Information

Molecular Formula

C₉H₁₂BrNO₂S

SMILES

CC(C)(C)OC(=O)NC1=C(C=CS1)Br

InChI

InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-6(10)4-5-14-7/h4-5H,1-3H3,(H,11,12)

InChIKey

BHWDDKRHHBHKGQ-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-bromothiophen-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 276.9772 Da
Monoisotopic Mass: 3.2
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]+	277.98448	148.1
[M+Na]+	299.96642	148.0
[M+NH4]+	295.01102	152.3
[M+K]+	315.94036	149.7
[M-H]-	275.96992	147.5
[M+Na-2H]-	297.95187	149.4
[M]+	276.97665	147.0
[M]-	276.97775	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe