CID 545327

Tert-butyl 2-bromopropanoate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3

InChIKey

CVAWKJKISIPBOD-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1384
Patents: 208.00989 Da
Monoisotopic Mass: 2.3
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]+	209.017166	139.4
[M+Na]+	230.999108	150.2
[M-H]-	207.002614	142.8
[M+NH4]+	226.043713	162.2
[M+K]+	246.973048	141.3
[M+H-H2O]+	191.007150	140.6
[M+HCOO]-	253.008091	157.7
[M+CH3COO]-	267.023741	184.4
[M+Na-2H]-	228.984556	145.3
[M]+	208.00934142	159.6
[M]-	208.01043858	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe