CID 70978525

1407884-18-7

Structural Information

Molecular Formula
C16H20BClN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C3=CN(N=C3)C)Cl
InChI
InChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(6-7-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3
InChIKey
RUNFBGVZTQWRDW-UHFFFAOYSA-N
Compound name
4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

318.13065 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13793 167.8
[M+Na]+ 341.11987 179.7
[M-H]- 317.12337 177.5
[M+NH4]+ 336.16447 186.0
[M+K]+ 357.09381 176.9
[M+H-H2O]+ 301.12791 161.6
[M+HCOO]- 363.12885 182.7
[M+CH3COO]- 377.14450 181.1
[M+Na-2H]- 339.10532 169.2
[M]+ 318.13010 173.8
[M]- 318.13120 173.8
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