CID 494381

Nsc620259

Structural Information

Molecular Formula
C13H17BF2NO2
SMILES
[B-]1(N(C(C(=O)O1)C(C)CC)CC2=CC=CC=C2)(F)F
InChI
InChI=1S/C13H17BF2NO2/c1-3-10(2)12-13(18)19-14(15,16)17(12)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/q-1
InChIKey
ZEBIJZXZPXQADV-UHFFFAOYSA-N
Compound name
3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxa-3-aza-2-boranuidacyclopentan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13933 155.5
[M+Na]+ 291.12127 163.2
[M-H]- 267.12477 157.3
[M+NH4]+ 286.16587 172.6
[M+K]+ 307.09521 161.1
[M+H-H2O]+ 251.12931 149.6
[M+HCOO]- 313.13025 172.5
[M+CH3COO]- 327.14590 194.2
[M+Na-2H]- 289.10672 156.1
[M]+ 268.13150 151.8
[M]- 268.13260 151.8
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

No patent data available for this compound.