CID 451966

3'-ch2ch2cn-ddt

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₄

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CCC#N

InChI

InChI=1S/C13H17N3O4/c1-8-6-16(13(19)15-12(8)18)11-5-9(3-2-4-14)10(7-17)20-11/h6,9-11,17H,2-3,5,7H2,1H3,(H,15,18,19)/t9-,10+,11+/m0/s1

InChIKey

XVBBGTIMUIKFSS-HBNTYKKESA-N

Compound name

3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.12192 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	280.129196	159.0
[M+Na]+	302.111138	169.2
[M-H]-	278.114644	160.2
[M+NH4]+	297.155743	170.2
[M+K]+	318.085078	165.4
[M+H-H2O]+	262.119180	144.6
[M+HCOO]-	324.120121	172.8
[M+CH3COO]-	338.135771	205.2
[M+Na-2H]-	300.096586	159.4
[M]+	279.12137142	154.3
[M]-	279.12246858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.