CID 3011514

[(1r,2s)-2-[(3-benzyl-5-methyl-2,4-dioxo-pyrimidin-1-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate

Structural Information

Molecular Formula
C19H21FN2O4
SMILES
CC1=CN(C(=O)N(C1=O)CC2=CC=CC=C2)C[C@@]3(C[C@@H]3COC(=O)C)F
InChI
InChI=1S/C19H21FN2O4/c1-13-9-21(12-19(20)8-16(19)11-26-14(2)23)18(25)22(17(13)24)10-15-6-4-3-5-7-15/h3-7,9,16H,8,10-12H2,1-2H3/t16-,19-/m1/s1
InChIKey
ITKMMGQSTLQKEM-VQIMIIECSA-N
Compound name
[(1R,2S)-2-[(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorocyclopropyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.14853 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15581 186.1
[M+Na]+ 383.13775 197.6
[M-H]- 359.14125 193.2
[M+NH4]+ 378.18235 193.8
[M+K]+ 399.11169 192.3
[M+H-H2O]+ 343.14579 176.4
[M+HCOO]- 405.14673 205.5
[M+CH3COO]- 419.16238 216.9
[M+Na-2H]- 381.12320 187.3
[M]+ 360.14798 192.9
[M]- 360.14908 192.9
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.