CID 75530443

4,4,5,5-tetramethyl-2-(2,4,5-trimethylthiophen-3-yl)-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C13H21BO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(SC(=C2C)C)C
InChI
InChI=1S/C13H21BO2S/c1-8-9(2)17-10(3)11(8)14-15-12(4,5)13(6,7)16-14/h1-7H3
InChIKey
HDZMOJWLMHUYBK-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-(2,4,5-trimethylthiophen-3-yl)-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

252.13553 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14281 148.3
[M+Na]+ 275.12475 159.7
[M-H]- 251.12825 157.9
[M+NH4]+ 270.16935 172.4
[M+K]+ 291.09869 159.6
[M+H-H2O]+ 235.13279 146.8
[M+HCOO]- 297.13373 165.3
[M+CH3COO]- 311.14938 195.3
[M+Na-2H]- 273.11020 149.3
[M]+ 252.13498 155.5
[M]- 252.13608 155.5
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