CID 123993329

1778666-13-9

Structural Information

Molecular Formula
C14H23BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CCS(=O)(=O)CC3
InChI
InChI=1S/C14H23BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-9-16-17(10-11)12-5-7-22(18,19)8-6-12/h9-10,12H,5-8H2,1-4H3
InChIKey
DTZXAYRWCJAQMB-UHFFFAOYSA-N
Compound name
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

326.14716 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15444 163.8
[M+Na]+ 349.13638 173.5
[M-H]- 325.13988 172.9
[M+NH4]+ 344.18098 183.0
[M+K]+ 365.11032 173.7
[M+H-H2O]+ 309.14442 159.8
[M+HCOO]- 371.14536 176.2
[M+CH3COO]- 385.16101 176.3
[M+Na-2H]- 347.12183 165.0
[M]+ 326.14661 167.5
[M]- 326.14771 167.5
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