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]+ 279.14516 160.3
[M+Na]+ 301.12710 170.1
[M-H]- 277.13060 159.6
[M+NH4]+ 296.17170 171.3
[M+K]+ 317.10104 165.0
[M+H-H2O]+ 261.13514 145.1
[M+HCOO]- 323.13608 173.3
[M+CH3COO]- 337.15173 205.6
[M+Na-2H]- 299.11255 159.7
[M]+ 278.13733 154.0
[M]- 278.13843 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.