CID 3011077

Schembl4688394

Structural Information

Molecular Formula
C17H16F2N2O4
SMILES
CCOC(=O)C1=CN2CCN(C(=O)C2=C1O)CC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C17H16F2N2O4/c1-2-25-17(24)11-9-20-5-6-21(16(23)14(20)15(11)22)8-10-3-4-12(18)13(19)7-10/h3-4,7,9,22H,2,5-6,8H2,1H3
InChIKey
OXILWISSMNSQAX-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

350.10782 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11510 178.7
[M+Na]+ 373.09704 188.1
[M-H]- 349.10054 180.4
[M+NH4]+ 368.14164 191.5
[M+K]+ 389.07098 183.1
[M+H-H2O]+ 333.10508 168.8
[M+HCOO]- 395.10602 193.4
[M+CH3COO]- 409.12167 211.7
[M+Na-2H]- 371.08249 176.6
[M]+ 350.10727 178.5
[M]- 350.10837 178.5
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

No patent data available for this compound.