CID 54683438

Schembl4315296

Structural Information

Molecular Formula
C14H12ClN3O3
SMILES
C1CN(C(=O)C2=C(C(=O)N=CN21)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H12ClN3O3/c15-10-3-1-2-9(6-10)7-17-4-5-18-8-16-13(20)12(19)11(18)14(17)21/h1-3,6,8,19H,4-5,7H2
InChIKey
QKXCAFGPHNLMPW-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

305.05673 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.06401 166.7
[M+Na]+ 328.04595 177.7
[M-H]- 304.04945 169.3
[M+NH4]+ 323.09055 178.9
[M+K]+ 344.01989 171.2
[M+H-H2O]+ 288.05399 157.5
[M+HCOO]- 350.05493 178.5
[M+CH3COO]- 364.07058 177.3
[M+Na-2H]- 326.03140 171.3
[M]+ 305.05618 168.2
[M]- 305.05728 168.2
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

patents stripe