CID 452913

6ethynyl-1(-2ohetome)t

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)C#C
InChI
InChI=1S/C10H12N2O4/c1-3-8-7(2)9(14)11-10(15)12(8)6-16-5-4-13/h1,13H,4-6H2,2H3,(H,11,14,15)
InChIKey
PLMDRSHIPAEVJO-UHFFFAOYSA-N
Compound name
6-ethynyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

224.07971 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08699 143.8
[M+Na]+ 247.06893 155.2
[M-H]- 223.07243 141.3
[M+NH4]+ 242.11353 156.6
[M+K]+ 263.04287 151.5
[M+H-H2O]+ 207.07697 130.8
[M+HCOO]- 269.07791 157.9
[M+CH3COO]- 283.09356 192.3
[M+Na-2H]- 245.05438 146.7
[M]+ 224.07916 140.5
[M]- 224.08026 140.5
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

patents stripe