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]+ 232.108046 153.0
[M+Na]+ 254.089988 163.1
[M-H]- 230.093494 152.5
[M+NH4]+ 249.134593 167.9
[M+K]+ 270.063928 156.3
[M+H-H2O]+ 214.098030 139.2
[M+HCOO]- 276.098971 167.6
[M+CH3COO]- 290.114621 192.8
[M+Na-2H]- 252.075436 156.4
[M]+ 231.10022142 144.5
[M]- 231.10131858 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.