CID 60150325

(2-(azetidin-1-yl)pyrimidin-5-yl)boronic acid

Structural Information

Molecular Formula
C7H10BN3O2
SMILES
B(C1=CN=C(N=C1)N2CCC2)(O)O
InChI
InChI=1S/C7H10BN3O2/c12-8(13)6-4-9-7(10-5-6)11-2-1-3-11/h4-5,12-13H,1-3H2
InChIKey
NQBHKXVNPWRYKQ-UHFFFAOYSA-N
Compound name
[2-(azetidin-1-yl)pyrimidin-5-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

179.08661 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.09389 136.8
[M+Na]+ 202.07583 142.7
[M-H]- 178.07933 136.5
[M+NH4]+ 197.12043 144.8
[M+K]+ 218.04977 143.5
[M+H-H2O]+ 162.08387 123.2
[M+HCOO]- 224.08481 152.4
[M+CH3COO]- 238.10046 178.6
[M+Na-2H]- 200.06128 142.2
[M]+ 179.08606 142.3
[M]- 179.08716 142.3
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