CID 167717085

En300-44832556

Structural Information

Molecular Formula
C17H21BO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=C(SC3=CC=C2)C(=O)OC)C
InChI
InChI=1S/C17H21BO4S/c1-10-13-11(18-21-16(2,3)17(4,5)22-18)8-7-9-12(13)23-14(10)15(19)20-6/h7-9H,1-6H3
InChIKey
QNLBWZHNSSEJGC-UHFFFAOYSA-N
Compound name
methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.12537 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13265 170.6
[M+Na]+ 355.11459 182.5
[M-H]- 331.11809 181.3
[M+NH4]+ 350.15919 192.3
[M+K]+ 371.08853 181.9
[M+H-H2O]+ 315.12263 168.2
[M+HCOO]- 377.12357 187.2
[M+CH3COO]- 391.13922 208.0
[M+Na-2H]- 353.10004 172.1
[M]+ 332.12482 181.2
[M]- 332.12592 181.2
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

No patent data available for this compound.