CID 49768633

9-[4-(hydroxymethyl)-4-ethynyl-cyclopent-2-en-1-yl] cytosine

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C#CC1(CC(C=C1)NC2=CC=NC(=O)N2)CO
InChI
InChI=1S/C12H13N3O2/c1-2-12(8-16)5-3-9(7-12)14-10-4-6-13-11(17)15-10/h1,3-6,9,16H,7-8H2,(H2,13,14,15,17)
InChIKey
WTRHVKSNDRJEBF-UHFFFAOYSA-N
Compound name
6-[[4-ethynyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 153.0
[M+Na]+ 254.08999 163.1
[M-H]- 230.09349 152.5
[M+NH4]+ 249.13459 167.9
[M+K]+ 270.06393 156.3
[M+H-H2O]+ 214.09803 139.2
[M+HCOO]- 276.09897 167.6
[M+CH3COO]- 290.11462 192.8
[M+Na-2H]- 252.07544 156.4
[M]+ 231.10022 144.5
[M]- 231.10132 144.5
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.