CID 45790727

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonitrile

Structural Information

Molecular Formula
C11H14BNO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C#N
InChI
InChI=1S/C11H14BNO2S/c1-10(2)11(3,4)15-12(14-10)9-6-5-8(7-13)16-9/h5-6H,1-4H3
InChIKey
LKRPJAKTFWEYGA-UHFFFAOYSA-N
Compound name
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

235.08383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09111 147.4
[M+Na]+ 258.07305 161.1
[M-H]- 234.07655 155.9
[M+NH4]+ 253.11765 169.3
[M+K]+ 274.04699 158.5
[M+H-H2O]+ 218.08109 138.1
[M+HCOO]- 280.08203 162.2
[M+CH3COO]- 294.09768 199.6
[M+Na-2H]- 256.05850 150.4
[M]+ 235.08328 147.9
[M]- 235.08438 147.9
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