CID 6481221

1-[3,4-trans-c-(dihydroxymethyl)-cyclopentyl]-thymine

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC1=CN(C(=O)NC1=O)C2C[C@@H]([C@H](C2)CO)CO
InChI
InChI=1S/C12H18N2O4/c1-7-4-14(12(18)13-11(7)17)10-2-8(5-15)9(3-10)6-16/h4,8-10,15-16H,2-3,5-6H2,1H3,(H,13,17,18)/t8-,9-/m1/s1
InChIKey
SZUILDPMZHYHQU-RKDXNWHRSA-N
Compound name
1-[(3S,4S)-3,4-bis(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.12666 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13394 156.2
[M+Na]+ 277.11588 165.0
[M-H]- 253.11938 157.1
[M+NH4]+ 272.16048 170.9
[M+K]+ 293.08982 160.3
[M+H-H2O]+ 237.12392 149.4
[M+HCOO]- 299.12486 173.1
[M+CH3COO]- 313.14051 187.6
[M+Na-2H]- 275.10133 155.9
[M]+ 254.12611 154.3
[M]- 254.12721 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.