CID 386636

Nsc679091

Structural Information

Molecular Formula
C18H13BrN2O3
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CN3C=C(C(=O)NC3=O)Br
InChI
InChI=1S/C18H13BrN2O3/c19-15-10-21(18(24)20-17(15)23)11-16(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10H,11H2,(H,20,23,24)
InChIKey
DWCQDZKZJRKCFX-UHFFFAOYSA-N
Compound name
5-bromo-1-[2-oxo-2-(4-phenylphenyl)ethyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.01096 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01824 176.6
[M+Na]+ 407.00018 188.1
[M-H]- 383.00368 185.2
[M+NH4]+ 402.04478 188.4
[M+K]+ 422.97412 174.6
[M+H-H2O]+ 367.00822 173.5
[M+HCOO]- 429.00916 194.3
[M+CH3COO]- 443.02481 211.0
[M+Na-2H]- 404.98563 181.4
[M]+ 384.01041 195.1
[M]- 384.01151 195.1
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.