CID 17749913

1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine

Structural Information

Molecular Formula
C17H25BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCNCC3
InChI
InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(21)20-11-9-19-10-12-20/h5-8,19H,9-12H2,1-4H3
InChIKey
OBWNKFAHYIGNHE-UHFFFAOYSA-N
Compound name
piperazin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

316.19583 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.20311 174.1
[M+Na]+ 339.18505 179.7
[M-H]- 315.18855 180.6
[M+NH4]+ 334.22965 187.9
[M+K]+ 355.15899 178.6
[M+H-H2O]+ 299.19309 166.1
[M+HCOO]- 361.19403 186.0
[M+CH3COO]- 375.20968 183.8
[M+Na-2H]- 337.17050 174.9
[M]+ 316.19528 170.9
[M]- 316.19638 170.9
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