CID 165794170

1-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

Structural Information

Molecular Formula
C16H18BF2NO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=NC=C3)OC(F)F
InChI
InChI=1S/C16H18BF2NO3/c1-15(2)16(3,4)23-17(22-15)11-5-6-12-10(9-11)7-8-20-13(12)21-14(18)19/h5-9,14H,1-4H3
InChIKey
OJZVYFUKWRIEBX-UHFFFAOYSA-N
Compound name
1-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.13477 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14205 169.3
[M+Na]+ 344.12399 179.8
[M-H]- 320.12749 175.1
[M+NH4]+ 339.16859 186.9
[M+K]+ 360.09793 178.7
[M+H-H2O]+ 304.13203 161.0
[M+HCOO]- 366.13297 184.8
[M+CH3COO]- 380.14862 207.6
[M+Na-2H]- 342.10944 173.0
[M]+ 321.13422 171.8
[M]- 321.13532 171.8
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

No patent data available for this compound.