CID 495515

Chembl2311007

Structural Information

Molecular Formula
C17H18BF3NO
SMILES
[B-]1(NC(C(O1)C2=CC=CC=C2)C)(C)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H18BF3NO/c1-12-16(13-6-4-3-5-7-13)23-18(2,22-12)15-10-8-14(9-11-15)17(19,20)21/h3-12,16,22H,1-2H3/q-1
InChIKey
ODFAFZCXUSLJEA-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1-oxa-3-aza-2-boranuidacyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.14334 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15062 167.7
[M+Na]+ 343.13256 175.3
[M-H]- 319.13606 170.2
[M+NH4]+ 338.17716 181.8
[M+K]+ 359.10650 170.2
[M+H-H2O]+ 303.14060 159.9
[M+HCOO]- 365.14154 181.3
[M+CH3COO]- 379.15719 199.8
[M+Na-2H]- 341.11801 169.3
[M]+ 320.14279 159.4
[M]- 320.14389 159.4
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.