CID 89948925

1509899-49-3

Structural Information

Molecular Formula

C₁₃H₂₃BO₄

SMILES

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

InChI

InChI=1S/C13H23BO4/c1-11(2,10(15)16-7)8-9-14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3/b9-8+

InChIKey

QPSFEYWJMDUMMX-CMDGGOBGSA-N

Compound name

methyl (E)-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 254.16895 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]+	255.176226	152.3
[M+Na]+	277.158168	160.1
[M-H]-	253.161674	157.3
[M+NH4]+	272.202773	173.2
[M+K]+	293.132108	161.8
[M+H-H2O]+	237.166210	150.4
[M+HCOO]-	299.167151	170.1
[M+CH3COO]-	313.182801	194.7
[M+Na-2H]-	275.143616	158.1
[M]+	254.16840142	157.9
[M]-	254.16949858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe