CID 479155

(cis)-9-[(2-hydroxymethyl-3,3-difluorocyclopropyl)methyl]thymine

Structural Information

Molecular Formula
C10H12F2N2O3
SMILES
CC1=CN(C(=O)NC1=O)C[C@@H]2[C@@H](C2(F)F)CO
InChI
InChI=1S/C10H12F2N2O3/c1-5-2-14(9(17)13-8(5)16)3-6-7(4-15)10(6,11)12/h2,6-7,15H,3-4H2,1H3,(H,13,16,17)/t6-,7+/m1/s1
InChIKey
JNDOZJZRRXMPTN-RQJHMYQMSA-N
Compound name
1-[[(1S,3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.0816 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08888 151.3
[M+Na]+ 269.07082 164.8
[M-H]- 245.07432 152.4
[M+NH4]+ 264.11542 162.8
[M+K]+ 285.04476 158.9
[M+H-H2O]+ 229.07886 143.6
[M+HCOO]- 291.07980 168.8
[M+CH3COO]- 305.09545 191.7
[M+Na-2H]- 267.05627 154.5
[M]+ 246.08105 153.1
[M]- 246.08215 153.1
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.