CID 68738444

Schembl3670470

Structural Information

Molecular Formula
C12H17BClNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CN=C2OC)Cl
InChI
InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)9-8(14)6-7-15-10(9)16-5/h6-7H,1-5H3
InChIKey
SMSOMVYXLCXFEJ-UHFFFAOYSA-N
Compound name
4-chloro-2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

269.099 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10628 152.2
[M+Na]+ 292.08822 163.6
[M-H]- 268.09172 159.9
[M+NH4]+ 287.13282 172.2
[M+K]+ 308.06216 162.8
[M+H-H2O]+ 252.09626 147.8
[M+HCOO]- 314.09720 167.9
[M+CH3COO]- 328.11285 195.6
[M+Na-2H]- 290.07367 157.8
[M]+ 269.09845 159.2
[M]- 269.09955 159.2
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.