CID 381504

Nsc668260

Structural Information

Molecular Formula
C22H17BrN2O4
SMILES
C=C1CC(OC1=O)(CN2C=C(C(=O)NC2=O)Br)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H17BrN2O4/c1-14-11-22(29-20(14)27,13-25-12-18(23)19(26)24-21(25)28)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,12H,1,11,13H2,(H,24,26,28)
InChIKey
PIBKIDIBQULXPL-UHFFFAOYSA-N
Compound name
5-bromo-1-[[4-methylidene-5-oxo-2-(4-phenylphenyl)oxolan-2-yl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

452.03717 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04445 196.0
[M+Na]+ 475.02639 208.1
[M-H]- 451.02989 208.6
[M+NH4]+ 470.07099 207.6
[M+K]+ 491.00033 195.7
[M+H-H2O]+ 435.03443 193.2
[M+HCOO]- 497.03537 212.2
[M+CH3COO]- 511.05102 207.7
[M+Na-2H]- 473.01184 197.6
[M]+ 452.03662 214.6
[M]- 452.03772 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.