CID 72221200

2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)acetonitrile

Structural Information

Molecular Formula
C12H16BNO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CSC(=C2)CC#N
InChI
InChI=1S/C12H16BNO2S/c1-11(2)12(3,4)16-13(15-11)9-7-10(5-6-14)17-8-9/h7-8H,5H2,1-4H3
InChIKey
LTYACMWLCAYYSE-UHFFFAOYSA-N
Compound name
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

249.09949 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10677 151.2
[M+Na]+ 272.08871 164.5
[M-H]- 248.09221 159.6
[M+NH4]+ 267.13331 172.7
[M+K]+ 288.06265 161.7
[M+H-H2O]+ 232.09675 141.7
[M+HCOO]- 294.09769 165.7
[M+CH3COO]- 308.11334 202.3
[M+Na-2H]- 270.07416 153.8
[M]+ 249.09894 152.0
[M]- 249.10004 152.0
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