CID 3011074

Chembl428565

Structural Information

Molecular Formula
C15H13ClN2O4
SMILES
C1CN(C(=O)C2=C(C(=CN21)C(=O)O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H13ClN2O4/c16-10-3-1-2-9(6-10)7-18-5-4-17-8-11(15(21)22)13(19)12(17)14(18)20/h1-3,6,8,19H,4-5,7H2,(H,21,22)
InChIKey
JFNWNZHZNZMNAC-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

320.0564 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06368 169.8
[M+Na]+ 343.04562 179.3
[M-H]- 319.04912 172.7
[M+NH4]+ 338.09022 183.9
[M+K]+ 359.01956 173.4
[M+H-H2O]+ 303.05366 162.8
[M+HCOO]- 365.05460 181.3
[M+CH3COO]- 379.07025 201.2
[M+Na-2H]- 341.03107 169.9
[M]+ 320.05585 171.1
[M]- 320.05695 171.1
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

patents stripe