CID 57413152

448212-00-8

Structural Information

Molecular Formula

C₁₂H₂₁BO₄

SMILES

B1(OC(C(O1)(C)C)(C)C)/C(=C/C(=O)OCC)/C

InChI

InChI=1S/C12H21BO4/c1-7-15-10(14)8-9(2)13-16-11(3,4)12(5,6)17-13/h8H,7H2,1-6H3/b9-8+

InChIKey

DFGFDUCQEBGHBQ-CMDGGOBGSA-N

Compound name

ethyl (Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 240.15329 Da
Monoisotopic Mass: None
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]+	241.16057	150.0
[M+Na]+	263.14251	157.6
[M-H]-	239.14601	155.0
[M+NH4]+	258.18711	171.3
[M+K]+	279.11645	159.5
[M+H-H2O]+	223.15055	147.5
[M+HCOO]-	285.15149	168.6
[M+CH3COO]-	299.16714	192.2
[M+Na-2H]-	261.12796	153.8
[M]+	240.15274	155.0
[M]-	240.15384	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe