CID 3011083

Chembl236409

Structural Information

Molecular Formula
C16H15Cl2N3O3
SMILES
CNC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H15Cl2N3O3/c1-19-15(23)10-8-20-4-5-21(16(24)13(20)14(10)22)7-9-2-3-11(17)12(18)6-9/h2-3,6,8,22H,4-5,7H2,1H3,(H,19,23)
InChIKey
CVCIBCNUVGMNFI-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)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

3
Patents

367.04904 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.05632 182.2
[M+Na]+ 390.03826 192.3
[M-H]- 366.04176 185.8
[M+NH4]+ 385.08286 195.7
[M+K]+ 406.01220 185.3
[M+H-H2O]+ 350.04630 175.3
[M+HCOO]- 412.04724 190.6
[M+CH3COO]- 426.06289 214.1
[M+Na-2H]- 388.02371 181.2
[M]+ 367.04849 185.1
[M]- 367.04959 185.1
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

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