CID 75487395

2-(5-fluoro-2-methyl-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C13H17BFNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2C)[N+](=O)[O-])F
InChI
InChI=1S/C13H17BFNO4/c1-8-10(6-9(15)7-11(8)16(17)18)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3
InChIKey
CQPJKJPSEPSFFM-UHFFFAOYSA-N
Compound name
2-(5-fluoro-2-methyl-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

281.12347 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13075 155.9
[M+Na]+ 304.11269 165.5
[M-H]- 280.11619 163.8
[M+NH4]+ 299.15729 175.0
[M+K]+ 320.08663 161.7
[M+H-H2O]+ 264.12073 155.7
[M+HCOO]- 326.12167 176.8
[M+CH3COO]- 340.13732 195.7
[M+Na-2H]- 302.09814 162.5
[M]+ 281.12292 157.6
[M]- 281.12402 157.6
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