CID 71687243

1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1h-pyrazole

Structural Information

Molecular Formula
C12H17BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C#CC2=CN(N=C2)C
InChI
InChI=1S/C12H17BN2O2/c1-11(2)12(3,4)17-13(16-11)7-6-10-8-14-15(5)9-10/h8-9H,1-5H3
InChIKey
YPUABVIPTWGKSO-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

232.1383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.14558 140.2
[M+Na]+ 255.12752 152.8
[M-H]- 231.13102 143.7
[M+NH4]+ 250.17212 158.5
[M+K]+ 271.10146 149.7
[M+H-H2O]+ 215.13556 128.2
[M+HCOO]- 277.13650 154.4
[M+CH3COO]- 291.15215 196.0
[M+Na-2H]- 253.11297 143.7
[M]+ 232.13775 138.1
[M]- 232.13885 138.1
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