CID 129601589

2246897-95-8

Structural Information

Molecular Formula
C15H25BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3CCS(=O)(=O)CC3
InChI
InChI=1S/C15H25BN2O4S/c1-14(2)15(3,4)22-16(21-14)13-9-17-18(11-13)10-12-5-7-23(19,20)8-6-12/h9,11-12H,5-8,10H2,1-4H3
InChIKey
UWTHLLRVMHWBCH-UHFFFAOYSA-N
Compound name
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]thiane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1628 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17008 167.9
[M+Na]+ 363.15202 177.2
[M-H]- 339.15552 176.8
[M+NH4]+ 358.19662 186.5
[M+K]+ 379.12596 177.2
[M+H-H2O]+ 323.16006 163.7
[M+HCOO]- 385.16100 180.0
[M+CH3COO]- 399.17665 205.0
[M+Na-2H]- 361.13747 168.7
[M]+ 340.16225 172.0
[M]- 340.16335 172.0
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

No patent data available for this compound.