CID 52911233

709648-80-6

Structural Information

Molecular Formula

C₁₂H₁₇BO₄S

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CSC(=C2)C(=O)OC

InChI

InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)8-6-9(18-7-8)10(14)15-5/h6-7H,1-5H3

InChIKey

DEUIVNYKDSXHRP-UHFFFAOYSA-N

Compound name

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 268.09406 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]+	269.101336	153.6
[M+Na]+	291.083278	163.3
[M-H]-	267.086784	162.7
[M+NH4]+	286.127883	176.2
[M+K]+	307.057218	164.5
[M+H-H2O]+	251.091320	151.7
[M+HCOO]-	313.092261	170.5
[M+CH3COO]-	327.107911	193.5
[M+Na-2H]-	289.068726	155.4
[M]+	268.09351142	161.2
[M]-	268.09460858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe