CID 452063

1-pyrrolidinepropanenitrile, 4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2-(hydroxymethyl)-, (2r-cis)-

Structural Information

Molecular Formula
C13H18N4O3
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](N(C2)CCC#N)CO
InChI
InChI=1S/C13H18N4O3/c1-9-6-17(13(20)15-12(9)19)10-5-11(8-18)16(7-10)4-2-3-14/h6,10-11,18H,2,4-5,7-8H2,1H3,(H,15,19,20)/t10-,11-/m1/s1
InChIKey
UKJWXYCQROIMCM-GHMZBOCLSA-N
Compound name
3-[(2R,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.13788 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.145156 160.3
[M+Na]+ 301.127098 170.1
[M-H]- 277.130604 159.6
[M+NH4]+ 296.171703 171.3
[M+K]+ 317.101038 165.0
[M+H-H2O]+ 261.135140 145.1
[M+HCOO]- 323.136081 173.3
[M+CH3COO]- 337.151731 205.6
[M+Na-2H]- 299.112546 159.7
[M]+ 278.13733142 154.0
[M]- 278.13842858 154.0
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.