CID 9412

Isocil

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CC1=C(C(=O)N(C(=O)N1)C(C)C)Br
InChI
InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)
InChIKey
PSYBGEADHLUXCS-UHFFFAOYSA-N
Compound name
5-bromo-6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

5935
Patents

246.0004 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.007676 138.8
[M+Na]+ 268.989618 153.0
[M-H]- 244.993124 142.4
[M+NH4]+ 264.034223 157.6
[M+K]+ 284.963558 141.3
[M+H-H2O]+ 228.997660 138.5
[M+HCOO]- 290.998601 157.1
[M+CH3COO]- 305.014251 189.3
[M+Na-2H]- 266.975066 144.5
[M]+ 245.99985142 158.5
[M]- 246.00094858 158.5
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

patents stripe