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

90
Patents

166.09135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.098626 134.3
[M+Na]+ 189.080568 141.8
[M-H]- 165.084074 132.8
[M+NH4]+ 184.125173 150.9
[M+K]+ 205.054508 140.1
[M+H-H2O]+ 149.088610 127.7
[M+HCOO]- 211.089551 152.1
[M+CH3COO]- 225.105201 174.8
[M+Na-2H]- 187.066016 139.1
[M]+ 166.09080142 133.1
[M]- 166.09189858 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