CID 67050635

1233526-31-2

Structural Information

Molecular Formula
C13H21BN2O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CCS(=O)(=O)C3
InChI
InChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3
InChIKey
IAJQUMAICKULHC-UHFFFAOYSA-N
Compound name
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

312.1315 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13878 158.6
[M+Na]+ 335.12072 169.6
[M-H]- 311.12422 168.6
[M+NH4]+ 330.16532 180.3
[M+K]+ 351.09466 170.2
[M+H-H2O]+ 295.12876 156.4
[M+HCOO]- 357.12970 173.7
[M+CH3COO]- 371.14535 172.4
[M+Na-2H]- 333.10617 159.1
[M]+ 312.13095 164.4
[M]- 312.13205 164.4
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