CID 71306514

1,3-dimethyl-5-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-thiophen-2-ylmethylene]-pyrimidine-2,4,6-trione

Structural Information

Molecular Formula
C17H21BN2O5S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C=C3C(=O)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C17H21BN2O5S/c1-16(2)17(3,4)25-18(24-16)12-8-7-10(26-12)9-11-13(21)19(5)15(23)20(6)14(11)22/h7-9H,1-6H3
InChIKey
ACWASRSLONUFLW-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.12643 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13371 177.9
[M+Na]+ 399.11565 188.9
[M-H]- 375.11915 187.7
[M+NH4]+ 394.16025 193.8
[M+K]+ 415.08959 187.4
[M+H-H2O]+ 359.12369 174.5
[M+HCOO]- 421.12463 189.6
[M+CH3COO]- 435.14028 216.4
[M+Na-2H]- 397.10110 174.5
[M]+ 376.12588 183.7
[M]- 376.12698 183.7
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.