CID 497821

Chembl376637

Structural Information

Molecular Formula
C14H21IN2O3
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)CN2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C14H21IN2O3/c1-13(2)9(7-18)4-5-14(13,3)8-17-6-10(15)11(19)16-12(17)20/h6,9,18H,4-5,7-8H2,1-3H3,(H,16,19,20)/t9-,14+/m1/s1
InChIKey
TXCDQTHOQZFZNF-OTYXRUKQSA-N
Compound name
1-[[(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentyl]methyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.0597 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06698 166.5
[M+Na]+ 415.04892 169.5
[M-H]- 391.05242 162.1
[M+NH4]+ 410.09352 180.0
[M+K]+ 431.02286 171.1
[M+H-H2O]+ 375.05696 157.4
[M+HCOO]- 437.05790 179.2
[M+CH3COO]- 451.07355 203.4
[M+Na-2H]- 413.03437 156.8
[M]+ 392.05915 164.1
[M]- 392.06025 164.1
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.