CID 146049038

En300-26573049

Structural Information

Molecular Formula
C14H19BN4O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN3C(=NC(=N3)C(=O)OCC)N=C2
InChI
InChI=1S/C14H19BN4O4/c1-6-21-11(20)10-17-12-16-7-9(8-19(12)18-10)15-22-13(2,3)14(4,5)23-15/h7-8H,6H2,1-5H3
InChIKey
DMUHKJPUNLCCAJ-UHFFFAOYSA-N
Compound name
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14993 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15721 166.8
[M+Na]+ 341.13915 178.7
[M-H]- 317.14265 172.2
[M+NH4]+ 336.18375 182.3
[M+K]+ 357.11309 178.7
[M+H-H2O]+ 301.14719 159.6
[M+HCOO]- 363.14813 183.8
[M+CH3COO]- 377.16378 205.5
[M+Na-2H]- 339.12460 170.5
[M]+ 318.14938 175.1
[M]- 318.15048 175.1
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

No patent data available for this compound.