CID 75487401

1383968-53-3

Structural Information

Molecular Formula
C14H16BF3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H16BF3O4/c1-12(2)13(3,4)22-15(21-12)10-6-5-8(11(19)20)7-9(10)14(16,17)18/h5-7H,1-4H3,(H,19,20)
InChIKey
GAGQLUHYWFNBAD-UHFFFAOYSA-N
Compound name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

316.10938 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11666 162.0
[M+Na]+ 339.09860 172.0
[M-H]- 315.10210 165.9
[M+NH4]+ 334.14320 179.6
[M+K]+ 355.07254 171.6
[M+H-H2O]+ 299.10664 156.4
[M+HCOO]- 361.10758 176.1
[M+CH3COO]- 375.12323 203.0
[M+Na-2H]- 337.08405 165.5
[M]+ 316.10883 161.8
[M]- 316.10993 161.8
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

patents stripe