CID 44755193

1073354-22-9

Structural Information

Molecular Formula
C17H20BClN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2OCC3=CC=CC=C3)Cl
InChI
InChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(19)21-14(13)22-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKey
YXXPVSCUVOPQBT-UHFFFAOYSA-N
Compound name
2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

346.12555 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13283 175.7
[M+Na]+ 369.11477 186.3
[M-H]- 345.11827 184.8
[M+NH4]+ 364.15937 190.5
[M+K]+ 385.08871 184.0
[M+H-H2O]+ 329.12281 167.4
[M+HCOO]- 391.12375 189.6
[M+CH3COO]- 405.13940 187.8
[M+Na-2H]- 367.10022 179.8
[M]+ 346.12500 182.3
[M]- 346.12610 182.3
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