CID 44178354

Acoziborole

Structural Information

Molecular Formula
C17H14BF4NO3
SMILES
B1(C2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)F)C(F)(F)F)C(O1)(C)C)O
InChI
InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)
InChIKey
PTYGDEXEGLDNAZ-UHFFFAOYSA-N
Compound name
4-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

139
Patents

367.10028 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10756 179.4
[M+Na]+ 390.08950 189.7
[M-H]- 366.09300 182.3
[M+NH4]+ 385.13410 195.0
[M+K]+ 406.06344 185.5
[M+H-H2O]+ 350.09754 170.5
[M+HCOO]- 412.09848 194.1
[M+CH3COO]- 426.11413 215.6
[M+Na-2H]- 388.07495 181.3
[M]+ 367.09973 176.4
[M]- 367.10083 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe