CID 217308

38523-05-6

Structural Information

Molecular Formula
C13H11BrN2O4
SMILES
CC1=C(C(=O)N(C(=O)N1C2=CC=CC=C2)CC(=O)O)Br
InChI
InChI=1S/C13H11BrN2O4/c1-8-11(14)12(19)15(7-10(17)18)13(20)16(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,17,18)
InChIKey
YGJBTNBMZIQBMT-UHFFFAOYSA-N
Compound name
2-(5-bromo-4-methyl-2,6-dioxo-3-phenylpyrimidin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.99023 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.99751 159.6
[M+Na]+ 360.97945 173.1
[M-H]- 336.98295 166.1
[M+NH4]+ 356.02405 174.2
[M+K]+ 376.95339 161.1
[M+H-H2O]+ 320.98749 157.7
[M+HCOO]- 382.98843 178.0
[M+CH3COO]- 397.00408 203.9
[M+Na-2H]- 358.96490 164.4
[M]+ 337.98968 180.9
[M]- 337.99078 180.9
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.