CID 123966742

1700820-20-7

Structural Information

Molecular Formula
C13H18BN3O2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C)C3=NC=CS3
InChI
InChI=1S/C13H18BN3O2S/c1-9-10(8-17(16-9)11-15-6-7-20-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKey
ROQNDSXQMZYKKJ-UHFFFAOYSA-N
Compound name
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

291.12128 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.128556 156.5
[M+Na]+ 314.110498 169.9
[M-H]- 290.114004 166.5
[M+NH4]+ 309.155103 176.5
[M+K]+ 330.084438 169.7
[M+H-H2O]+ 274.118540 152.3
[M+HCOO]- 336.119481 174.1
[M+CH3COO]- 350.135131 171.2
[M+Na-2H]- 312.095946 156.4
[M]+ 291.12073142 164.9
[M]- 291.12182858 164.9
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