CID 57826915

1-ethyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula
C12H21BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=NN2CC)C
InChI
InChI=1S/C12H21BN2O2/c1-7-15-10(9(2)8-14-15)13-16-11(3,4)12(5,6)17-13/h8H,7H2,1-6H3
InChIKey
TVAZFFXUDMZDGT-UHFFFAOYSA-N
Compound name
1-ethyl-4-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

24
Patents

236.1696 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.176876 146.9
[M+Na]+ 259.158818 157.5
[M-H]- 235.162324 153.3
[M+NH4]+ 254.203423 167.9
[M+K]+ 275.132758 158.0
[M+H-H2O]+ 219.166860 142.3
[M+HCOO]- 281.167801 166.5
[M+CH3COO]- 295.183451 192.8
[M+Na-2H]- 257.144266 150.4
[M]+ 236.16905142 151.8
[M]- 236.17014858 151.8
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