CID 46703107

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

Structural Information

Molecular Formula
C13H19BO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(SC(=C2)C(=O)OC)C
InChI
InChI=1S/C13H19BO4S/c1-8-9(7-10(19-8)11(15)16-6)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3
InChIKey
HRMDSSJQNZPJAT-UHFFFAOYSA-N
Compound name
methyl 5-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

28
Patents

282.1097 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11698 156.4
[M+Na]+ 305.09892 166.6
[M-H]- 281.10242 165.7
[M+NH4]+ 300.14352 178.7
[M+K]+ 321.07286 167.4
[M+H-H2O]+ 265.10696 154.8
[M+HCOO]- 327.10790 173.0
[M+CH3COO]- 341.12355 197.7
[M+Na-2H]- 303.08437 157.3
[M]+ 282.10915 164.8
[M]- 282.11025 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe