CID 145874651

3-cyclopropyl-1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula
C13H21BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NN2C)C3CC3
InChI
InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-8-10(9-6-7-9)15-16(11)5/h8-9H,6-7H2,1-5H3
InChIKey
TWPJJIIXRRWECJ-UHFFFAOYSA-N
Compound name
3-cyclopropyl-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

248.1696 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.17688 153.5
[M+Na]+ 271.15882 165.1
[M-H]- 247.16232 163.4
[M+NH4]+ 266.20342 168.8
[M+K]+ 287.13276 165.2
[M+H-H2O]+ 231.16686 148.7
[M+HCOO]- 293.16780 171.8
[M+CH3COO]- 307.18345 167.0
[M+Na-2H]- 269.14427 156.2
[M]+ 248.16905 160.0
[M]- 248.17015 160.0
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

patents stripe