CID 68573289

4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}thiomorpholine

Structural Information

Molecular Formula
C17H26BNO2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCSCC3
InChI
InChI=1S/C17H26BNO2S/c1-16(2)17(3,4)21-18(20-16)15-7-5-14(6-8-15)13-19-9-11-22-12-10-19/h5-8H,9-13H2,1-4H3
InChIKey
AZSGZVFIGRBNQM-UHFFFAOYSA-N
Compound name
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

319.17773 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18501 171.3
[M+Na]+ 342.16695 177.9
[M-H]- 318.17045 180.5
[M+NH4]+ 337.21155 188.3
[M+K]+ 358.14089 177.0
[M+H-H2O]+ 302.17499 164.9
[M+HCOO]- 364.17593 182.4
[M+CH3COO]- 378.19158 182.4
[M+Na-2H]- 340.15240 171.9
[M]+ 319.17718 171.9
[M]- 319.17828 171.9
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