CID 46739725

1-methyl-4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine

Structural Information

Molecular Formula
C18H29BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CN3CCN(CC3)C
InChI
InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3
InChIKey
PESZAXRJFGLGTR-UHFFFAOYSA-N
Compound name
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

316.2322 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.23948 174.7
[M+Na]+ 339.22142 181.4
[M-H]- 315.22492 182.6
[M+NH4]+ 334.26602 189.8
[M+K]+ 355.19536 180.3
[M+H-H2O]+ 299.22946 166.3
[M+HCOO]- 361.23040 188.5
[M+CH3COO]- 375.24605 185.3
[M+Na-2H]- 337.20687 175.8
[M]+ 316.23165 174.0
[M]- 316.23275 174.0
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