CID 10658979

Benzo[b]thiophene-3-boronic acid pinacol ester

Structural Information

Molecular Formula
C14H17BO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CSC3=CC=CC=C23
InChI
InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-9-18-12-8-6-5-7-10(11)12/h5-9H,1-4H3
InChIKey
LTSGSDOTQABJMA-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

260.10422 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.111496 152.6
[M+Na]+ 283.093438 164.9
[M-H]- 259.096944 163.2
[M+NH4]+ 278.138043 177.0
[M+K]+ 299.067378 163.7
[M+H-H2O]+ 243.101480 149.8
[M+HCOO]- 305.102421 170.9
[M+CH3COO]- 319.118071 167.9
[M+Na-2H]- 281.078886 156.9
[M]+ 260.10367142 159.8
[M]- 260.10476858 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe