CID 2795311

844891-04-9

Structural Information

Molecular Formula
C12H21BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C)C)C
InChI
InChI=1S/C12H21BN2O2/c1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13/h1-7H3
InChIKey
IZNGYNMIIVJWSO-UHFFFAOYSA-N
Compound name
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

546
Patents

236.1696 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.17688 145.7
[M+Na]+ 259.15882 157.2
[M-H]- 235.16232 152.5
[M+NH4]+ 254.20342 167.0
[M+K]+ 275.13276 157.7
[M+H-H2O]+ 219.16686 141.6
[M+HCOO]- 281.16780 165.3
[M+CH3COO]- 295.18345 194.1
[M+Na-2H]- 257.14427 148.7
[M]+ 236.16905 151.1
[M]- 236.17015 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe