CID 165738790

1940206-74-5

Structural Information

Molecular Formula
C17H21BClN3O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2Cl)C3=C(N=CN(C3=O)C)C
InChI
InChI=1S/C17H21BClN3O3/c1-10-13(15(23)22(6)9-21-10)11-7-12(14(19)20-8-11)18-24-16(2,3)17(4,5)25-18/h7-9H,1-6H3
InChIKey
ZWFHBVRYPDRNQW-UHFFFAOYSA-N
Compound name
5-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-3,6-dimethylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.13644 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14372 177.8
[M+Na]+ 384.12566 191.2
[M-H]- 360.12916 186.6
[M+NH4]+ 379.17026 191.4
[M+K]+ 400.09960 188.3
[M+H-H2O]+ 344.13370 169.6
[M+HCOO]- 406.13464 190.4
[M+CH3COO]- 420.15029 190.2
[M+Na-2H]- 382.11111 179.7
[M]+ 361.13589 185.4
[M]- 361.13699 185.4
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.