CID 495514

Nsc656980

Structural Information

Molecular Formula
C17H16BF3NO2
SMILES
[B-]1(NC(C(=O)O1)CC2=CC=CC=C2)(C)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H16BF3NO2/c1-18(14-9-7-13(8-10-14)17(19,20)21)22-15(16(23)24-18)11-12-5-3-2-4-6-12/h2-10,15,22H,11H2,1H3/q-1
InChIKey
DWHYJSOOFFAWBW-UHFFFAOYSA-N
Compound name
4-benzyl-2-methyl-2-[4-(trifluoromethyl)phenyl]-1-oxa-3-aza-2-boranuidacyclopentan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.12262 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12990 170.3
[M+Na]+ 357.11184 178.0
[M-H]- 333.11534 172.8
[M+NH4]+ 352.15644 183.6
[M+K]+ 373.08578 173.0
[M+H-H2O]+ 317.11988 162.5
[M+HCOO]- 379.12082 184.2
[M+CH3COO]- 393.13647 201.1
[M+Na-2H]- 355.09729 172.1
[M]+ 334.12207 162.7
[M]- 334.12317 162.7
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.