CID 452066

N-cyano-cis-4-(thymin-1-yl)-d-prolinol

Structural Information

Molecular Formula
C11H14N4O3
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](N(C2)C#N)CO
InChI
InChI=1S/C11H14N4O3/c1-7-3-15(11(18)13-10(7)17)8-2-9(5-16)14(4-8)6-12/h3,8-9,16H,2,4-5H2,1H3,(H,13,17,18)/t8-,9-/m1/s1
InChIKey
NKXJKOHLMGRWJA-RKDXNWHRSA-N
Compound name
(2R,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.1066 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11388 152.8
[M+Na]+ 273.09582 163.4
[M-H]- 249.09932 152.4
[M+NH4]+ 268.14042 164.9
[M+K]+ 289.06976 158.7
[M+H-H2O]+ 233.10386 137.9
[M+HCOO]- 295.10480 166.5
[M+CH3COO]- 309.12045 200.3
[M+Na-2H]- 271.08127 153.1
[M]+ 250.10605 145.9
[M]- 250.10715 145.9
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.