CID 45588145

(4-boc-1-piperazinium-1-ylmethyl)trifluoroborate internal salt

Structural Information

Molecular Formula
C10H19BF3N2O2
SMILES
[B-](CN1CCN(CC1)C(=O)OC(C)(C)C)(F)(F)F
InChI
InChI=1S/C10H19BF3N2O2/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14/h4-8H2,1-3H3/q-1
InChIKey
ZMODHXXZBLTZED-UHFFFAOYSA-N
Compound name
trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]boranuide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

267.14917 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15645 158.9
[M+Na]+ 290.13839 164.1
[M-H]- 266.14189 153.5
[M+NH4]+ 285.18299 172.2
[M+K]+ 306.11233 162.7
[M+H-H2O]+ 250.14643 152.1
[M+HCOO]- 312.14737 168.7
[M+CH3COO]- 326.16302 192.4
[M+Na-2H]- 288.12384 160.8
[M]+ 267.14862 150.8
[M]- 267.14972 150.8
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