CID 203403

Brn 0549213

Structural Information

Molecular Formula
C12H13BN4O2
SMILES
B1(NC2=C(N1)N(C(=O)N(C2=O)C)C)C3=CC=CC=C3
InChI
InChI=1S/C12H13BN4O2/c1-16-10-9(11(18)17(2)12(16)19)14-13(15-10)8-6-4-3-5-7-8/h3-7,14-15H,1-2H3
InChIKey
QDJDRRPPPKIRLE-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-phenyl-1,3-dihydro-[1,3,2]diazaborolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.11316 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12044 158.3
[M+Na]+ 279.10238 169.9
[M-H]- 255.10588 159.3
[M+NH4]+ 274.14698 171.8
[M+K]+ 295.07632 163.3
[M+H-H2O]+ 239.11042 149.6
[M+HCOO]- 301.11136 174.5
[M+CH3COO]- 315.12701 169.4
[M+Na-2H]- 277.08783 161.4
[M]+ 256.11261 157.0
[M]- 256.11371 157.0
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.