CID 121231084

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

Structural Information

Molecular Formula
C15H17BClNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=NC=C3)Cl
InChI
InChI=1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)11-5-6-12-10(9-11)7-8-18-13(12)17/h5-9H,1-4H3
InChIKey
FZAXJTODJAPVDY-UHFFFAOYSA-N
Compound name
1-chloro-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

289.1041 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.111376 161.6
[M+Na]+ 312.093318 173.4
[M-H]- 288.096824 169.9
[M+NH4]+ 307.137923 181.6
[M+K]+ 328.067258 170.6
[M+H-H2O]+ 272.101360 155.6
[M+HCOO]- 334.102301 175.7
[M+CH3COO]- 348.117951 175.1
[M+Na-2H]- 310.078766 167.4
[M]+ 289.10355142 166.9
[M]- 289.10464858 166.9
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.