CID 11806237

Tert-butyl (2e)-4-bromobut-2-enoate

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

CC(C)(C)OC(=O)/C=C/CBr

InChI

InChI=1S/C8H13BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-5H,6H2,1-3H3/b5-4+

InChIKey

GJWISYPNGDTPOP-SNAWJCMRSA-N

Compound name

tert-butyl (E)-4-bromobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 220.00989 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]+	221.017166	142.4
[M+Na]+	242.999108	153.4
[M-H]-	219.002614	145.6
[M+NH4]+	238.043713	164.8
[M+K]+	258.973048	143.3
[M+H-H2O]+	203.007150	143.5
[M+HCOO]-	265.008091	161.6
[M+CH3COO]-	279.023741	184.9
[M+Na-2H]-	240.984556	149.0
[M]+	220.00934142	162.9
[M]-	220.01043858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe