CID 67951111

Rac-6-methyl-2-[(1r,2r)-2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione

Structural Information

Molecular Formula
C9H11BF3NO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)[C@@H]2C[C@H]2C(F)(F)F
InChI
InChI=1S/C9H11BF3NO4/c1-14-3-7(15)17-10(18-8(16)4-14)6-2-5(6)9(11,12)13/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKey
MZVOQXONPHPGGX-PHDIDXHHSA-N
Compound name
6-methyl-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

265.07333 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08061 144.1
[M+Na]+ 288.06255 150.5
[M-H]- 264.06605 146.2
[M+NH4]+ 283.10715 148.3
[M+K]+ 304.03649 151.2
[M+H-H2O]+ 248.07059 139.4
[M+HCOO]- 310.07153 150.4
[M+CH3COO]- 324.08718 228.6
[M+Na-2H]- 286.04800 144.8
[M]+ 265.07278 144.1
[M]- 265.07388 144.1
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