CID 155943783

En300-27735945

Structural Information

Molecular Formula
C14H19BO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)O)SC
InChI
InChI=1S/C14H19BO4S/c1-13(2)14(3,4)19-15(18-13)10-8-9(12(16)17)6-7-11(10)20-5/h6-8H,1-5H3,(H,16,17)
InChIKey
QZWCUFZGPJWCJW-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1097 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11698 160.1
[M+Na]+ 317.09892 169.3
[M-H]- 293.10242 167.7
[M+NH4]+ 312.14352 179.2
[M+K]+ 333.07286 169.0
[M+H-H2O]+ 277.10696 156.8
[M+HCOO]- 339.10790 174.0
[M+CH3COO]- 353.12355 198.7
[M+Na-2H]- 315.08437 162.1
[M]+ 294.10915 166.2
[M]- 294.11025 166.2
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.