CID 46937054

(6s)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6h)-one

Structural Information

Molecular Formula
C19H17ClFN3O3
SMILES
C1CCN(C1)C(=O)[C@@H]2C=CC3=C(N=C(C(=O)N23)OCC4=CC=C(C=C4)F)Cl
InChI
InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
InChIKey
HPAFVLDARQIHPU-HNNXBMFYSA-N
Compound name
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-(pyrrolidine-1-carbonyl)-6H-pyrrolo[1,2-a]pyrazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.09424 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10152 189.1
[M+Na]+ 412.08346 198.8
[M-H]- 388.08696 195.2
[M+NH4]+ 407.12806 201.7
[M+K]+ 428.05740 192.3
[M+H-H2O]+ 372.09150 178.5
[M+HCOO]- 434.09244 201.6
[M+CH3COO]- 448.10809 198.9
[M+Na-2H]- 410.06891 186.0
[M]+ 389.09369 191.6
[M]- 389.09479 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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