CID 21747362

1003845-06-4

Structural Information

Molecular Formula
C4H4BClN2O2
SMILES
B(C1=CN=C(N=C1)Cl)(O)O
InChI
InChI=1S/C4H4BClN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKey
YTCIHPTZKKWKKC-UHFFFAOYSA-N
Compound name
(2-chloropyrimidin-5-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

518
Patents

158.00543 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01271 124.5
[M+Na]+ 180.99465 134.2
[M-H]- 156.99815 123.1
[M+NH4]+ 176.03925 142.3
[M+K]+ 196.96859 130.9
[M+H-H2O]+ 141.00269 119.0
[M+HCOO]- 203.00363 139.7
[M+CH3COO]- 217.01928 168.7
[M+Na-2H]- 178.98010 131.8
[M]+ 158.00488 124.6
[M]- 158.00598 124.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe