CID 1865

6-hydroxypropylthymine

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC1=C(NC(=O)NC1=O)CCCO
InChI
InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
InChIKey
OIEJBPVNLZZLGQ-UHFFFAOYSA-N
Compound name
6-(3-hydroxypropyl)-5-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

184.0848 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09208 137.8
[M+Na]+ 207.07402 147.6
[M-H]- 183.07752 135.4
[M+NH4]+ 202.11862 153.5
[M+K]+ 223.04796 143.2
[M+H-H2O]+ 167.08206 131.5
[M+HCOO]- 229.08300 156.5
[M+CH3COO]- 243.09865 174.2
[M+Na-2H]- 205.05947 142.7
[M]+ 184.08425 136.8
[M]- 184.08535 136.8
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