CID 123344744

1776065-66-7

Structural Information

Molecular Formula
C12H19BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CS(=O)(=O)C3
InChI
InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-14-15(6-9)10-7-20(16,17)8-10/h5-6,10H,7-8H2,1-4H3
InChIKey
DUDVPZYEBIQLFA-UHFFFAOYSA-N
Compound name
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

298.11584 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12312 149.1
[M+Na]+ 321.10506 157.8
[M-H]- 297.10856 158.5
[M+NH4]+ 316.14966 163.0
[M+K]+ 337.07900 161.0
[M+H-H2O]+ 281.11310 142.0
[M+HCOO]- 343.11404 163.0
[M+CH3COO]- 357.12969 200.3
[M+Na-2H]- 319.09051 151.6
[M]+ 298.11529 163.9
[M]- 298.11639 163.9
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