CID 497822

Chembl373371

Structural Information

Molecular Formula
C14H21BrN2O3
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)CN2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C14H21BrN2O3/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
DZSXIHUCZVKCMJ-OTYXRUKQSA-N
Compound name
5-bromo-1-[[(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.07355 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08083 163.6
[M+Na]+ 367.06277 176.7
[M-H]- 343.06627 168.8
[M+NH4]+ 362.10737 183.3
[M+K]+ 383.03671 164.2
[M+H-H2O]+ 327.07081 164.5
[M+HCOO]- 389.07175 179.3
[M+CH3COO]- 403.08740 202.0
[M+Na-2H]- 365.04822 167.2
[M]+ 344.07300 182.7
[M]- 344.07410 182.7
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

No patent data available for this compound.