CID 57493877

1132940-53-4

Structural Information

Molecular Formula
C15H17IN2O3
SMILES
CC(C)(C)C1=C(C(=CC(=C1)N2C=CC(=O)NC2=O)I)OC
InChI
InChI=1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)
InChIKey
RFAABRLZVLYULW-UHFFFAOYSA-N
Compound name
1-(3-tert-butyl-5-iodo-4-methoxyphenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

400.02838 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03566 174.7
[M+Na]+ 423.01760 178.1
[M-H]- 399.02110 171.4
[M+NH4]+ 418.06220 182.9
[M+K]+ 438.99154 179.6
[M+H-H2O]+ 383.02564 163.0
[M+HCOO]- 445.02658 188.5
[M+CH3COO]- 459.04223 208.5
[M+Na-2H]- 421.00305 166.8
[M]+ 400.02783 174.7
[M]- 400.02893 174.7
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