CID 135753389

87753-08-0

Structural Information

Molecular Formula
C13H12N2O
SMILES
C1CC2=C(C1)N=C(NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C13H12N2O/c16-13-10-7-4-8-11(10)14-12(15-13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15,16)
InChIKey
AGQQOLIHSSZYLE-UHFFFAOYSA-N
Compound name
2-phenyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

212.09496 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10224 145.2
[M+Na]+ 235.08418 154.3
[M-H]- 211.08768 149.1
[M+NH4]+ 230.12878 163.3
[M+K]+ 251.05812 149.0
[M+H-H2O]+ 195.09222 137.2
[M+HCOO]- 257.09316 165.4
[M+CH3COO]- 271.10881 157.7
[M+Na-2H]- 233.06963 151.1
[M]+ 212.09441 142.8
[M]- 212.09551 142.8
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