CID 3011081

Chembl236408

Structural Information

Molecular Formula
C16H16ClN3O3
SMILES
CNC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H16ClN3O3/c1-18-15(22)12-9-19-6-7-20(16(23)13(19)14(12)21)8-10-2-4-11(17)5-3-10/h2-5,9,21H,6-8H2,1H3,(H,18,22)
InChIKey
NTBWBFYXGMCVQE-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-8-hydroxy-N-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

333.088 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09528 176.0
[M+Na]+ 356.07722 184.9
[M-H]- 332.08072 180.0
[M+NH4]+ 351.12182 190.1
[M+K]+ 372.05116 178.9
[M+H-H2O]+ 316.08526 168.3
[M+HCOO]- 378.08620 189.5
[M+CH3COO]- 392.10185 208.7
[M+Na-2H]- 354.06267 176.4
[M]+ 333.08745 177.3
[M]- 333.08855 177.3
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