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

10
Patents

291.12128 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12856 156.5
[M+Na]+ 314.11050 169.9
[M-H]- 290.11400 166.5
[M+NH4]+ 309.15510 176.5
[M+K]+ 330.08444 169.7
[M+H-H2O]+ 274.11854 152.3
[M+HCOO]- 336.11948 174.1
[M+CH3COO]- 350.13513 171.2
[M+Na-2H]- 312.09595 156.4
[M]+ 291.12073 164.9
[M]- 291.12183 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