CID 44119845

913835-27-5

Structural Information

Molecular Formula
C7H11BN2O2
SMILES
B(C1=CN=CN=C1C(C)C)(O)O
InChI
InChI=1S/C7H11BN2O2/c1-5(2)7-6(8(11)12)3-9-4-10-7/h3-5,11-12H,1-2H3
InChIKey
SMZXLPHORPDPKW-UHFFFAOYSA-N
Compound name
(4-propan-2-ylpyrimidin-5-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

166.09135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.09863 134.3
[M+Na]+ 189.08057 141.8
[M-H]- 165.08407 132.8
[M+NH4]+ 184.12517 150.9
[M+K]+ 205.05451 140.1
[M+H-H2O]+ 149.08861 127.7
[M+HCOO]- 211.08955 152.1
[M+CH3COO]- 225.10520 174.8
[M+Na-2H]- 187.06602 139.1
[M]+ 166.09080 133.1
[M]- 166.09190 133.1
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