CID 5279615

(+/-)-trans-9-[2-(hydroxymethyl)-2-phenyl-cyclopropylmethyl]-thymine, (1s, 2s)

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC1=CN(C(=O)NC1=O)C[C@H]2C[C@@]2(CO)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2O3/c1-11-8-18(15(21)17-14(11)20)9-13-7-16(13,10-19)12-5-3-2-4-6-12/h2-6,8,13,19H,7,9-10H2,1H3,(H,17,20,21)/t13-,16-/m1/s1
InChIKey
QMTSPBMGYKYQQP-CZUORRHYSA-N
Compound name
1-[[(1S,2S)-2-(hydroxymethyl)-2-phenylcyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.13174 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 169.0
[M+Na]+ 309.12096 180.4
[M-H]- 285.12446 174.9
[M+NH4]+ 304.16556 178.3
[M+K]+ 325.09490 174.1
[M+H-H2O]+ 269.12900 161.1
[M+HCOO]- 331.12994 188.3
[M+CH3COO]- 345.14559 198.7
[M+Na-2H]- 307.10641 173.2
[M]+ 286.13119 172.0
[M]- 286.13229 172.0
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.